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O-Ethyl Dolutegravir

CAT: 0572-TRC-O528800-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O528800-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1802141-49-6
Synonyms
O-Ethyl Dolutegravir; 2H-Pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, N-[(2,4-difluorophenyl)methyl]-7-ethoxy-3,4,6,8,12,12a-hexahydro-4-methyl-6,8-dioxo-, (4R,12aS)- (ACI); (4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-ethoxy-3,4,6,8,12,12a-hexahydro-4-methyl-6,8-
Hazard Statement
No Data Available
Smiles
CCOC1=C2N(C[C@@H]3OCC[C@@H](C)N3C2=O)C=C(C(=O)NCc4ccc(F)cc4F)C1=O
Molecular Formula
C22 H23 F2 N3 O5
Molecular Weight
447.432
InChI
InChI=1S/C22H23F2N3O5/c1-3-31-20-18-22(30)27-12(2)6-7-32-17(27)11-26(18)10-15(19(20)28)21(29)25-9-13-4-5-14(23)8-16(13)24/h4-5,8,10,12,17H,3,6-7,9,11H2,1-2H3,(H,25,29)/t12-,17+/m1/s1
Additionnal Information
IUPAC name: (4R,12aS)-N-[(2,4-difluorophenyl)methyl]-7-ethoxy-4-methyl-6,8-dioxo-3,4,12,12a-tetrahydro-2H-pyrido[5,6]pyrazino[2,6-b][1,3]oxazine-9-carboxamide
Shipping Conditions
Room Temperature

Chemical Information

O-Ethyl Dolutegravir
CAS Number1802141-49-6
PubChem CID118265000
IUPAC Name(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-ethoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
Molecular FormulaC22H23F2N3O5
Molecular Weight447.4
XLogP2.6
Topological Polar Surface Area88.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity861
SMILES
CCOC1=C2C(=O)N3[C@@H](CCO[C@H]3CN2C=C(C1=O)C(=O)NCC4=C(C=C(C=C4)F)F)C
InChI
InChI=1S/C22H23F2N3O5/c1-3-31-20-18-22(30)27-12(2)6-7-32-17(27)11-26(18)10-15(19(20)28)21(29)25-9-13-4-5-14(23)8-16(13)24/h4-5,8,10,12,17H,3,6-7,9,11H2,1-2H3,(H,25,29)/t12-,17+/m1/s1
InChIKey
MQZSNSSKVHOHIA-PXAZEXFGSA-N
Chemical Structure
2D Structure
2D structure of O-Ethyl Dolutegravir
CAS: 1802141-49-6
CID: 118265000
Formula: C22H23F2N3O5
MW: 447.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.4
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass447.16057717
Monoisotopic Mass447.16057717
Topological Polar Surface Area88.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity861
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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