(4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one

C38H29ClN2O3 — CID 99640402

IUPAC(4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
SMILESCC1=C(c2ccccc2)O[C@]2(c3ccccc3)C[C@@H](c3ccc(Cl)cc3)N(C(=O)c3ccccc3)c3ccccc3N2C1=O
InChIInChI=1S/C38H29ClN2O3/c1-26-35(28-13-5-2-6-14-28)44-38(30-17-9-4-10-18-30)25-34(27-21-23-31(39)24-22-27)40(37(43)29-15-7-3-8-16-29)32-19-11-12-20-33(32)41(38)36(26)42/h2-24,34H,25H2,1H3/t34-,38-/m0/s1
InChIKeyXVGYQMVCSVCWNH-UVNLRBHVSA-N
MW597.11 g/mol
LogP8.78
Rot. Bonds4

About (4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one

(4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one (PubChem CID 99640402) has the molecular formula C38H29ClN2O3 and a molecular weight of 597.11 g/mol. Its IUPAC name is (4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one.

Molecular Properties

Compound Name(4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
PubChem CID99640402
Molecular FormulaC38H29ClN2O3
Molecular Weight597.11 g/mol
Exact Mass596.19
IUPAC Name(4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
SMILESCC1=C(c2ccccc2)O[C@]2(c3ccccc3)C[C@@H](c3ccc(Cl)cc3)N(C(=O)c3ccccc3)c3ccccc3N2C1=O
InChIInChI=1S/C38H29ClN2O3/c1-26-35(28-13-5-2-6-14-28)44-38(30-17-9-4-10-18-30)25-34(27-21-23-31(39)24-22-27)40(37(43)29-15-7-3-8-16-29)32-19-11-12-20-33(32)41(38)36(26)42/h2-24,34H,25H2,1H3/t34-,38-/m0/s1
InChIKeyXVGYQMVCSVCWNH-UVNLRBHVSA-N
XLogP8.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.11
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
The IUPAC name of (4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one (CID 99640402) is (4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one.
What is the SMILES notation for (4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
The canonical SMILES for (4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one is CC1=C(c2ccccc2)O[C@]2(c3ccccc3)C[C@@H](c3ccc(Cl)cc3)N(C(=O)c3ccccc3)c3ccccc3N2C1=O.
What is the InChIKey of (4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
The InChIKey is XVGYQMVCSVCWNH-UVNLRBHVSA-N. The full InChI is InChI=1S/C38H29ClN2O3/c1-26-35(28-13-5-2-6-14-28)44-38(30-17-9-4-10-18-30)25-34(27-21-23-31(39)24-22-27)40(37(43)29-15-7-3-8-16-29)32-19-11-12-20-33(32)41(38)36(26)42/h2-24,34H,25H2,1H3/t34-,38-/m0/s1.
What are the key properties of (4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
(4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one has a molecular weight of 597.11 g/mol, XLogP of 8.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one is sourced from PubChem (CID 99640402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).