1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C26H31N3O3 — CID 108546319

IUPAC1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCc1ccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(Cc4ccccc4)C3)CC2)cc1C
InChIInChI=1S/C26H31N3O3/c1-19-9-10-22(15-20(19)2)25(31)27-11-6-12-28(14-13-27)26(32)23-16-24(30)29(18-23)17-21-7-4-3-5-8-21/h3-5,7-10,15,23H,6,11-14,16-18H2,1-2H3
InChIKeyGYEQMJBKHZDPMJ-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.03
Rot. Bonds4

About 1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 108546319) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID108546319
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCc1ccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(Cc4ccccc4)C3)CC2)cc1C
InChIInChI=1S/C26H31N3O3/c1-19-9-10-22(15-20(19)2)25(31)27-11-6-12-28(14-13-27)26(32)23-16-24(30)29(18-23)17-21-7-4-3-5-8-21/h3-5,7-10,15,23H,6,11-14,16-18H2,1-2H3
InChIKeyGYEQMJBKHZDPMJ-UHFFFAOYSA-N
XLogP3.03
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108935012
1-benzyl-4-[4-(3-methylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535494
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 56807347
1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108545946
4-[4-(3,4-dimethylbenzoyl)piperazine-1-carbonyl]-1-propylpyrrolidin-2-one
CID 110346248
1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546297
4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 55879779
3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543326
1-benzyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 78858914
1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546308
tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29127771
1-benzyl-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561502

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 108546319) is 1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is Cc1ccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(Cc4ccccc4)C3)CC2)cc1C.
What is the InChIKey of 1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is GYEQMJBKHZDPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-19-9-10-22(15-20(19)2)25(31)27-11-6-12-28(14-13-27)26(32)23-16-24(30)29(18-23)17-21-7-4-3-5-8-21/h3-5,7-10,15,23H,6,11-14,16-18H2,1-2H3.
What are the key properties of 1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 433.55 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 108546319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).