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

C38H29BrN2O3 — CID 11839316

IUPAC7-benzoyl-6-(3-bromophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
SMILESCC1=C(c2ccccc2)OC2(c3ccccc3)CC(c3cccc(Br)c3)N(C(=O)c3ccccc3)c3ccccc3N2C1=O
InChIInChI=1S/C38H29BrN2O3/c1-26-35(27-14-5-2-6-15-27)44-38(30-19-9-4-10-20-30)25-34(29-18-13-21-31(39)24-29)40(37(43)28-16-7-3-8-17-28)32-22-11-12-23-33(32)41(38)36(26)42/h2-24,34H,25H2,1H3
InChIKeyBVCXAWSYVWMDKS-UHFFFAOYSA-N
MW641.57 g/mol
LogP8.89
Rot. Bonds4

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

7-benzoyl-6-(3-bromophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one (PubChem CID 11839316) has the molecular formula C38H29BrN2O3 and a molecular weight of 641.57 g/mol. Its IUPAC name is 7-benzoyl-6-(3-bromophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one.

Molecular Properties

Compound Name7-benzoyl-6-(3-bromophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
PubChem CID11839316
Molecular FormulaC38H29BrN2O3
Molecular Weight641.57 g/mol
Exact Mass640.14
IUPAC Name7-benzoyl-6-(3-bromophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
SMILESCC1=C(c2ccccc2)OC2(c3ccccc3)CC(c3cccc(Br)c3)N(C(=O)c3ccccc3)c3ccccc3N2C1=O
InChIInChI=1S/C38H29BrN2O3/c1-26-35(27-14-5-2-6-15-27)44-38(30-19-9-4-10-20-30)25-34(29-18-13-21-31(39)24-29)40(37(43)28-16-7-3-8-17-28)32-22-11-12-23-33(32)41(38)36(26)42/h2-24,34H,25H2,1H3
InChIKeyBVCXAWSYVWMDKS-UHFFFAOYSA-N
XLogP8.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.57
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-benzoyl-6-(3-bromophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
The IUPAC name of 7-benzoyl-6-(3-bromophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one (CID 11839316) is 7-benzoyl-6-(3-bromophenyl)-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 7-benzoyl-6-(3-bromophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
The canonical SMILES for 7-benzoyl-6-(3-bromophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one is CC1=C(c2ccccc2)OC2(c3ccccc3)CC(c3cccc(Br)c3)N(C(=O)c3ccccc3)c3ccccc3N2C1=O.
What is the InChIKey of 7-benzoyl-6-(3-bromophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
The InChIKey is BVCXAWSYVWMDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29BrN2O3/c1-26-35(27-14-5-2-6-15-27)44-38(30-19-9-4-10-20-30)25-34(29-18-13-21-31(39)24-29)40(37(43)28-16-7-3-8-17-28)32-22-11-12-23-33(32)41(38)36(26)42/h2-24,34H,25H2,1H3.
What are the key properties of 7-benzoyl-6-(3-bromophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
7-benzoyl-6-(3-bromophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one has a molecular weight of 641.57 g/mol, XLogP of 8.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzoyl-6-(3-bromophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one is sourced from PubChem (CID 11839316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).