3-[(4R)-4-(azepane-1-carbonyl)-2-oxopyrrolidin-1-yl]-N-(4-methylphenyl)benzamide

C25H29N3O3 — CID 95058184

IUPAC3-[(4R)-4-(azepane-1-carbonyl)-2-oxopyrrolidin-1-yl]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(N3C[C@H](C(=O)N4CCCCCC4)CC3=O)c2)cc1
InChIInChI=1S/C25H29N3O3/c1-18-9-11-21(12-10-18)26-24(30)19-7-6-8-22(15-19)28-17-20(16-23(28)29)25(31)27-13-4-2-3-5-14-27/h6-12,15,20H,2-5,13-14,16-17H2,1H3,(H,26,30)/t20-/m1/s1
InChIKeyVYJGPDREYORXIV-HXUWFJFHSA-N
MW419.53 g/mol
LogP4.00
Rot. Bonds4

About 3-[(4R)-4-(azepane-1-carbonyl)-2-oxopyrrolidin-1-yl]-N-(4-methylphenyl)benzamide

3-[(4R)-4-(azepane-1-carbonyl)-2-oxopyrrolidin-1-yl]-N-(4-methylphenyl)benzamide (PubChem CID 95058184) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[(4R)-4-(azepane-1-carbonyl)-2-oxopyrrolidin-1-yl]-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[(4R)-4-(azepane-1-carbonyl)-2-oxopyrrolidin-1-yl]-N-(4-methylphenyl)benzamide
PubChem CID95058184
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-[(4R)-4-(azepane-1-carbonyl)-2-oxopyrrolidin-1-yl]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(N3C[C@H](C(=O)N4CCCCCC4)CC3=O)c2)cc1
InChIInChI=1S/C25H29N3O3/c1-18-9-11-21(12-10-18)26-24(30)19-7-6-8-22(15-19)28-17-20(16-23(28)29)25(31)27-13-4-2-3-5-14-27/h6-12,15,20H,2-5,13-14,16-17H2,1H3,(H,26,30)/t20-/m1/s1
InChIKeyVYJGPDREYORXIV-HXUWFJFHSA-N
XLogP4.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(4-methylphenyl)-1-[3-[(4-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 95058194
N-(4-fluorophenyl)-1-[3-[(4-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 50844489
(3S)-N-(3-methylphenyl)-1-[3-[(4-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 95058207
N-(3-methylphenyl)-3-[2-oxo-4-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide
CID 50844521
(3R)-N-(2,3-dimethylphenyl)-1-[3-[(4-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 95058180
(3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 95058167
N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 50844327
N-cycloheptyl-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 50844777
1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 55575327
1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one
CID 113188098
1-(3-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 17120609

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-(azepane-1-carbonyl)-2-oxopyrrolidin-1-yl]-N-(4-methylphenyl)benzamide?
The IUPAC name of 3-[(4R)-4-(azepane-1-carbonyl)-2-oxopyrrolidin-1-yl]-N-(4-methylphenyl)benzamide (CID 95058184) is 3-[(4R)-4-(azepane-1-carbonyl)-2-oxopyrrolidin-1-yl]-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 3-[(4R)-4-(azepane-1-carbonyl)-2-oxopyrrolidin-1-yl]-N-(4-methylphenyl)benzamide?
The canonical SMILES for 3-[(4R)-4-(azepane-1-carbonyl)-2-oxopyrrolidin-1-yl]-N-(4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2cccc(N3C[C@H](C(=O)N4CCCCCC4)CC3=O)c2)cc1.
What is the InChIKey of 3-[(4R)-4-(azepane-1-carbonyl)-2-oxopyrrolidin-1-yl]-N-(4-methylphenyl)benzamide?
The InChIKey is VYJGPDREYORXIV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-18-9-11-21(12-10-18)26-24(30)19-7-6-8-22(15-19)28-17-20(16-23(28)29)25(31)27-13-4-2-3-5-14-27/h6-12,15,20H,2-5,13-14,16-17H2,1H3,(H,26,30)/t20-/m1/s1.
What are the key properties of 3-[(4R)-4-(azepane-1-carbonyl)-2-oxopyrrolidin-1-yl]-N-(4-methylphenyl)benzamide?
3-[(4R)-4-(azepane-1-carbonyl)-2-oxopyrrolidin-1-yl]-N-(4-methylphenyl)benzamide has a molecular weight of 419.53 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-(azepane-1-carbonyl)-2-oxopyrrolidin-1-yl]-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 95058184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).