N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide

C33H27N3O3 — CID 18917518

IUPACN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide
SMILESCOc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C33H27N3O3/c1-39-31-20-24(33(38)36-22-26-13-9-19-35(26)21-25-12-5-8-16-30(25)36)17-18-29(31)34-32(37)28-15-7-6-14-27(28)23-10-3-2-4-11-23/h2-20H,21-22H2,1H3,(H,34,37)
InChIKeyCQYHUXYGXRWWAU-UHFFFAOYSA-N
MW513.60 g/mol
LogP6.62
Rot. Bonds5

About N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide

N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide (PubChem CID 18917518) has the molecular formula C33H27N3O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide
PubChem CID18917518
Molecular FormulaC33H27N3O3
Molecular Weight513.60 g/mol
Exact Mass513.21
IUPAC NameN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide
SMILESCOc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C33H27N3O3/c1-39-31-20-24(33(38)36-22-26-13-9-19-35(26)21-25-12-5-8-16-30(25)36)17-18-29(31)34-32(37)28-15-7-6-14-27(28)23-10-3-2-4-11-23/h2-20H,21-22H2,1H3,(H,34,37)
InChIKeyCQYHUXYGXRWWAU-UHFFFAOYSA-N
XLogP6.62
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide
CID 18917509
N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide
CID 10459252
2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 70344026
N-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide
CID 22405207
N-[5-(4,10-dihydropyrazolo[5,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide
CID 21462557
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone
CID 68702076
2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 70344154
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-[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
(4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 22219706
(3-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 68687834
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone
CID 22405326

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide?
The IUPAC name of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide (CID 18917518) is N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide is COc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1NC(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide?
The InChIKey is CQYHUXYGXRWWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O3/c1-39-31-20-24(33(38)36-22-26-13-9-19-35(26)21-25-12-5-8-16-30(25)36)17-18-29(31)34-32(37)28-15-7-6-14-27(28)23-10-3-2-4-11-23/h2-20H,21-22H2,1H3,(H,34,37).
What are the key properties of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide?
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide has a molecular weight of 513.60 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide is sourced from PubChem (CID 18917518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).