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Cabotegravir Impurity 34

CAT: 1299-RM-C327534-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C327534-01Size:10 mg
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CAS Number
1646862-22-7
Synonyms
(3S,11aS) -N- (2,4-difluorobenzyl) -6-methoxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide
Molecular Formula
C20H19F2N3O5
Molecular Weight
419.38
Target Alternative Name
Cabotegravir

Chemical Information

7Etc5T44RN
CAS Number1646862-22-7
PubChem CID176487576
IUPAC Name(3S,6S)-N-[(2,4-difluorophenyl)methyl]-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
Molecular FormulaC20H19F2N3O5
Molecular Weight419.4
XLogP1.9
Topological Polar Surface Area88.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity829
SMILES
C[C@H]1CO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)OC
InChI
InChI=1S/C20H19F2N3O5/c1-10-9-30-15-8-24-7-13(17(26)18(29-2)16(24)20(28)25(10)15)19(27)23-6-11-3-4-12(21)5-14(11)22/h3-5,7,10,15H,6,8-9H2,1-2H3,(H,23,27)/t10-,15-/m0/s1
InChIKey
OMCFLPVOHDWRNN-BONVTDFDSA-N
Chemical Structure
2D Structure
2D structure of 7Etc5T44RN
CAS: 1646862-22-7
CID: 176487576
Formula: C20H19F2N3O5
MW: 419.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight419.4
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass419.12927704
Monoisotopic Mass419.12927704
Topological Polar Surface Area88.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity829
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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