(3R,5S)-3-(azepan-1-ylmethyl)-5-(2-chlorophenyl)-1-methylpyrrolidin-2-one

C18H25ClN2O — CID 44565108

IUPAC(3R,5S)-3-(azepan-1-ylmethyl)-5-(2-chlorophenyl)-1-methylpyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCCC2)C[C@H]1c1ccccc1Cl
InChIInChI=1S/C18H25ClN2O/c1-20-17(15-8-4-5-9-16(15)19)12-14(18(20)22)13-21-10-6-2-3-7-11-21/h4-5,8-9,14,17H,2-3,6-7,10-13H2,1H3/t14-,17+/m1/s1
InChIKeyABSDZJZECNNANS-PBHICJAKSA-N
MW320.86 g/mol
LogP3.74
Rot. Bonds3

About (3R,5S)-3-(azepan-1-ylmethyl)-5-(2-chlorophenyl)-1-methylpyrrolidin-2-one

(3R,5S)-3-(azepan-1-ylmethyl)-5-(2-chlorophenyl)-1-methylpyrrolidin-2-one (PubChem CID 44565108) has the molecular formula C18H25ClN2O and a molecular weight of 320.86 g/mol. Its IUPAC name is (3R,5S)-3-(azepan-1-ylmethyl)-5-(2-chlorophenyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-3-(azepan-1-ylmethyl)-5-(2-chlorophenyl)-1-methylpyrrolidin-2-one
PubChem CID44565108
Molecular FormulaC18H25ClN2O
Molecular Weight320.86 g/mol
Exact Mass320.17
IUPAC Name(3R,5S)-3-(azepan-1-ylmethyl)-5-(2-chlorophenyl)-1-methylpyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCCC2)C[C@H]1c1ccccc1Cl
InChIInChI=1S/C18H25ClN2O/c1-20-17(15-8-4-5-9-16(15)19)12-14(18(20)22)13-21-10-6-2-3-7-11-21/h4-5,8-9,14,17H,2-3,6-7,10-13H2,1H3/t14-,17+/m1/s1
InChIKeyABSDZJZECNNANS-PBHICJAKSA-N
XLogP3.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,5S)-3-(azepan-1-ylmethyl)-5-(2-chlorophenyl)-1-methylpyrrolidin-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

3-(4-Chloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 22573206
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 4882509
(R)-3-(4-Chloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 44395278
(3R,5S)-5-(2-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565107
(3R,5S)-5-(3-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565153
(3R,5S)-5-(4-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565154
(3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565209
Sdccgsbi-0662587.P001
CID 118740598
N-(2-chlorobenzyl)-1-cycloheptyl-N-methyl-6-oxo-3-piperidinecarboxamide
CID 24791147
3-Pyrrolidinecarboxamide, N-(3-(((o-chlorophenyl)methyl)amino)propyl)-2,2,5,5-tetramethyl-, dihydrochloride
CID 24845390
Cambridge id 5264213
CID 2838260
N-[3-[(2-chlorophenyl)methylamino]propyl]-2,2,5,5-tetramethylpyrrolidine-3-carboxamide
CID 24845391

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-(azepan-1-ylmethyl)-5-(2-chlorophenyl)-1-methylpyrrolidin-2-one?
The IUPAC name of (3R,5S)-3-(azepan-1-ylmethyl)-5-(2-chlorophenyl)-1-methylpyrrolidin-2-one (CID 44565108) is (3R,5S)-3-(azepan-1-ylmethyl)-5-(2-chlorophenyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-3-(azepan-1-ylmethyl)-5-(2-chlorophenyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R,5S)-3-(azepan-1-ylmethyl)-5-(2-chlorophenyl)-1-methylpyrrolidin-2-one is CN1C(=O)[C@@H](CN2CCCCCC2)C[C@H]1c1ccccc1Cl.
What is the InChIKey of (3R,5S)-3-(azepan-1-ylmethyl)-5-(2-chlorophenyl)-1-methylpyrrolidin-2-one?
The InChIKey is ABSDZJZECNNANS-PBHICJAKSA-N. The full InChI is InChI=1S/C18H25ClN2O/c1-20-17(15-8-4-5-9-16(15)19)12-14(18(20)22)13-21-10-6-2-3-7-11-21/h4-5,8-9,14,17H,2-3,6-7,10-13H2,1H3/t14-,17+/m1/s1.
What are the key properties of (3R,5S)-3-(azepan-1-ylmethyl)-5-(2-chlorophenyl)-1-methylpyrrolidin-2-one?
(3R,5S)-3-(azepan-1-ylmethyl)-5-(2-chlorophenyl)-1-methylpyrrolidin-2-one has a molecular weight of 320.86 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-(azepan-1-ylmethyl)-5-(2-chlorophenyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 44565108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).