(3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one

C25H30N2O2 — CID 95832150

IUPAC(3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one
SMILESCN1CCCC[C@@H](C2CCN(C(=O)c3ccccc3-c3ccccc3)CC2)C1=O
InChIInChI=1S/C25H30N2O2/c1-26-16-8-7-12-22(24(26)28)20-14-17-27(18-15-20)25(29)23-13-6-5-11-21(23)19-9-3-2-4-10-19/h2-6,9-11,13,20,22H,7-8,12,14-18H2,1H3/t22-/m0/s1
InChIKeyYNIRSMVPKFBYSR-QFIPXVFZSA-N
MW390.53 g/mol
LogP4.46
Rot. Bonds3

About (3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one

(3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one (PubChem CID 95832150) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one.

Molecular Properties

Compound Name(3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one
PubChem CID95832150
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name(3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one
SMILESCN1CCCC[C@@H](C2CCN(C(=O)c3ccccc3-c3ccccc3)CC2)C1=O
InChIInChI=1S/C25H30N2O2/c1-26-16-8-7-12-22(24(26)28)20-14-17-27(18-15-20)25(29)23-13-6-5-11-21(23)19-9-3-2-4-10-19/h2-6,9-11,13,20,22H,7-8,12,14-18H2,1H3/t22-/m0/s1
InChIKeyYNIRSMVPKFBYSR-QFIPXVFZSA-N
XLogP4.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-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

(3R)-1,3-dimethyl-4-(2-phenylbenzoyl)piperazin-2-one
CID 95199734
[4-(1-hydroxyethyl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 111429801
(3-methylpiperidin-1-yl)-(2-phenylphenyl)methanone
CID 145074251
(1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133122074
(2-phenylphenyl)-thiomorpholin-4-ylmethanone
CID 47227510
(2-phenylphenyl)-(4-pyridin-3-ylpiperidin-1-yl)methanone
CID 126469063
(2-phenylphenyl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 70788820
[2-(4-fluorophenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 134955966
(2-hydroxy-3-phenylphenyl)-pyrrolidin-1-ylmethanone
CID 154351103
(6R)-1-(cyclopentanecarbonyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92608529
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
1-[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]piperidine-4-carboxylic acid
CID 119166332

Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one?
The IUPAC name of (3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one (CID 95832150) is (3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one.
What is the SMILES notation for (3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one?
The canonical SMILES for (3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one is CN1CCCC[C@@H](C2CCN(C(=O)c3ccccc3-c3ccccc3)CC2)C1=O.
What is the InChIKey of (3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one?
The InChIKey is YNIRSMVPKFBYSR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-26-16-8-7-12-22(24(26)28)20-14-17-27(18-15-20)25(29)23-13-6-5-11-21(23)19-9-3-2-4-10-19/h2-6,9-11,13,20,22H,7-8,12,14-18H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one?
(3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one has a molecular weight of 390.53 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one is sourced from PubChem (CID 95832150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).