(4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

C29H31BrN2O3 — CID 110062808

IUPAC(4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
SMILESCN1CCCCCN(C(=O)c2ccccc2Br)[C@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C29H31BrN2O3/c1-31-18-10-3-11-19-32(29(34)24-14-6-8-16-26(24)30)23(20-22-12-4-2-5-13-22)21-35-27-17-9-7-15-25(27)28(31)33/h2,4-9,12-17,23H,3,10-11,18-21H2,1H3/t23-/m1/s1
InChIKeyVATPQYNTYGFLPG-HSZRJFAPSA-N
MW535.48 g/mol
LogP5.84
Rot. Bonds3

About (4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

(4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (PubChem CID 110062808) has the molecular formula C29H31BrN2O3 and a molecular weight of 535.48 g/mol. Its IUPAC name is (4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one.

Molecular Properties

Compound Name(4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
PubChem CID110062808
Molecular FormulaC29H31BrN2O3
Molecular Weight535.48 g/mol
Exact Mass534.15
IUPAC Name(4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
SMILESCN1CCCCCN(C(=O)c2ccccc2Br)[C@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C29H31BrN2O3/c1-31-18-10-3-11-19-32(29(34)24-14-6-8-16-26(24)30)23(20-22-12-4-2-5-13-22)21-35-27-17-9-7-15-25(27)28(31)33/h2,4-9,12-17,23H,3,10-11,18-21H2,1H3/t23-/m1/s1
InChIKeyVATPQYNTYGFLPG-HSZRJFAPSA-N
XLogP5.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The IUPAC name of (4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (CID 110062808) is (4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one.
What is the SMILES notation for (4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The canonical SMILES for (4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is CN1CCCCCN(C(=O)c2ccccc2Br)[C@H](Cc2ccccc2)COc2ccccc2C1=O.
What is the InChIKey of (4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The InChIKey is VATPQYNTYGFLPG-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31BrN2O3/c1-31-18-10-3-11-19-32(29(34)24-14-6-8-16-26(24)30)23(20-22-12-4-2-5-13-22)21-35-27-17-9-7-15-25(27)28(31)33/h2,4-9,12-17,23H,3,10-11,18-21H2,1H3/t23-/m1/s1.
What are the key properties of (4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
(4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one has a molecular weight of 535.48 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is sourced from PubChem (CID 110062808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).