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Oxo Lumateperone

CAT: 0572-TRC-O973110-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O973110-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2117618-95-6
Synonyms
6bR,10aS)-8-[4-(4-Fluorophenyl)-4-oxobutyl]-6b,7,8,9,10,10a-hexahydro-3-methyl-1H-pyrido[3′,4′:4,5]pyrrolo[1,2,3-de]quinoxalin-2(3H)-one
Hazard Statement
No Data Available
Smiles
FC(C=C1)=CC=C1C(CCCN2CC[C@@]3(N4CC(N(C5=C4C([C@@]3(C2)[H])=CC=C5)C)=O)[H])=O
Molecular Formula
C24H26FN3O2
Molecular Weight
407.49
InChI
InChI=1S/C24H26FN3O2/c1-26-21-5-2-4-18-19-14-27(13-11-20(19)28(24(18)21)15-23(26)30)12-3-6-22(29)16-7-9-17(25)10-8-16/h2,4-5,7-10,19-20H,3,6,11-15H2,1H3/t19-,20-/m0/s1
Additionnal Information
IUPAC name: (6bR,10aS)-8-(4-(4-fluorophenyl)-4-oxobutyl)-3-methyl-6b,7,8,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-2(3H)-one

Chemical Information

Oxo Lumateperone
CAS Number2117618-95-6
PubChem CID130289280
IUPAC Name(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
Molecular FormulaC24H26FN3O2
Molecular Weight407.5
XLogP3
Topological Polar Surface Area43.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity665
SMILES
CN1C(=O)CN2[C@H]3CCN(C[C@H]3C4=C2C1=CC=C4)CCCC(=O)C5=CC=C(C=C5)F
InChI
InChI=1S/C24H26FN3O2/c1-26-21-5-2-4-18-19-14-27(13-11-20(19)28(24(18)21)15-23(26)30)12-3-6-22(29)16-7-9-17(25)10-8-16/h2,4-5,7-10,19-20H,3,6,11-15H2,1H3/t19-,20-/m0/s1
InChIKey
ULYPMCDOUIQKSJ-PMACEKPBSA-N
Chemical Structure
2D Structure
2D structure of Oxo Lumateperone
CAS: 2117618-95-6
CID: 130289280
Formula: C24H26FN3O2
MW: 407.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight407.5
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass407.20090524
Monoisotopic Mass407.20090524
Topological Polar Surface Area43.9 Ų
Heavy Atom Count30
Formal Charge0
Complexity665
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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