4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one

C18H23BrN2O2 — CID 113188098

IUPAC4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(C(=O)N3CCCCCC3)CC2=O)cc1Br
InChIInChI=1S/C18H23BrN2O2/c1-13-6-7-15(11-16(13)19)21-12-14(10-17(21)22)18(23)20-8-4-2-3-5-9-20/h6-7,11,14H,2-5,8-10,12H2,1H3
InChIKeyOYAJPMCYYVAXCK-UHFFFAOYSA-N
MW379.30 g/mol
LogP3.51
Rot. Bonds2

About 4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one

4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one (PubChem CID 113188098) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one
PubChem CID113188098
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC Name4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(C(=O)N3CCCCCC3)CC2=O)cc1Br
InChIInChI=1S/C18H23BrN2O2/c1-13-6-7-15(11-16(13)19)21-12-14(10-17(21)22)18(23)20-8-4-2-3-5-9-20/h6-7,11,14H,2-5,8-10,12H2,1H3
InChIKeyOYAJPMCYYVAXCK-UHFFFAOYSA-N
XLogP3.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
(4R)-1-(3,4-dimethylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9392063
1-(4-bromo-3-methylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113190401
4-(4-cyclopropylidenepiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 121186906
4-(piperidine-1-carbonyl)-1-(4-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 113189848
1-(4-bromo-3-methylphenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119562198
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525
(4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9351913
(4R)-1-(3,4-dimethylphenyl)-4-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9392799
1-(3-fluoro-4-methylphenyl)-4-(3-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 42939807
1-(3-bromophenyl)-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78851698
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one (CID 113188098) is 4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2CC(C(=O)N3CCCCCC3)CC2=O)cc1Br.
What is the InChIKey of 4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one?
The InChIKey is OYAJPMCYYVAXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O2/c1-13-6-7-15(11-16(13)19)21-12-14(10-17(21)22)18(23)20-8-4-2-3-5-9-20/h6-7,11,14H,2-5,8-10,12H2,1H3.
What are the key properties of 4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one?
4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one has a molecular weight of 379.30 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 113188098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).