N-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide

C31H27N3O4 — CID 22405207

IUPACN-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide
SMILESCOc1cc(C(=O)N2CCC(=O)Nc3ccccc32)ccc1NC(=O)c1ccccc1-c1ccc(C)cc1
InChIInChI=1S/C31H27N3O4/c1-20-11-13-21(14-12-20)23-7-3-4-8-24(23)30(36)33-26-16-15-22(19-28(26)38-2)31(37)34-18-17-29(35)32-25-9-5-6-10-27(25)34/h3-16,19H,17-18H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyHGCWXGDEXMIWPN-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.91
Rot. Bonds5

About N-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide

N-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide (PubChem CID 22405207) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide
PubChem CID22405207
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC NameN-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide
SMILESCOc1cc(C(=O)N2CCC(=O)Nc3ccccc32)ccc1NC(=O)c1ccccc1-c1ccc(C)cc1
InChIInChI=1S/C31H27N3O4/c1-20-11-13-21(14-12-20)23-7-3-4-8-24(23)30(36)33-26-16-15-22(19-28(26)38-2)31(37)34-18-17-29(35)32-25-9-5-6-10-27(25)34/h3-16,19H,17-18H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyHGCWXGDEXMIWPN-UHFFFAOYSA-N
XLogP5.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
CID 22071781
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide
CID 18917518
ethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
CID 70000262
ethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
CID 67738119
N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide
CID 70064171
N-(2-hydroxy-4-methylphenyl)-3-methoxy-N-methyl-4-[[2-(4-methylphenyl)benzoyl]amino]benzamide
CID 22011026
N-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide
CID 139709991
2-[1-[2-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
CID 22405190
N-(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-2-(2-methylphenyl)benzamide
CID 154850511
3,4-dimethoxy-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 55750751
N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride
CID 142634292
N-[4-[5-(dimethylamino)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide
CID 70063061

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide?
The IUPAC name of N-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide (CID 22405207) is N-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide.
What is the SMILES notation for N-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide?
The canonical SMILES for N-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide is COc1cc(C(=O)N2CCC(=O)Nc3ccccc32)ccc1NC(=O)c1ccccc1-c1ccc(C)cc1.
What is the InChIKey of N-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide?
The InChIKey is HGCWXGDEXMIWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-20-11-13-21(14-12-20)23-7-3-4-8-24(23)30(36)33-26-16-15-22(19-28(26)38-2)31(37)34-18-17-29(35)32-25-9-5-6-10-27(25)34/h3-16,19H,17-18H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of N-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide?
N-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide has a molecular weight of 505.57 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide is sourced from PubChem (CID 22405207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).