2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide

C21H23FN2O2 — CID 91908934

IUPAC2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide
SMILESO=C1CCCCC(Cc2ccccc2)(C(=O)NCc2cccc(F)c2)N1
InChIInChI=1S/C21H23FN2O2/c22-18-10-6-9-17(13-18)15-23-20(26)21(12-5-4-11-19(25)24-21)14-16-7-2-1-3-8-16/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,23,26)(H,24,25)
InChIKeyDIIMLPACPHGKKR-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.11
Rot. Bonds5

About 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide

2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide (PubChem CID 91908934) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide
PubChem CID91908934
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide
SMILESO=C1CCCCC(Cc2ccccc2)(C(=O)NCc2cccc(F)c2)N1
InChIInChI=1S/C21H23FN2O2/c22-18-10-6-9-17(13-18)15-23-20(26)21(12-5-4-11-19(25)24-21)14-16-7-2-1-3-8-16/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,23,26)(H,24,25)
InChIKeyDIIMLPACPHGKKR-UHFFFAOYSA-N
XLogP3.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide 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

7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide
CID 91919482
N-[(3-fluorophenyl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907192
(2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid
CID 99727874
(2R)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid
CID 99727875
2-(1-aminocyclohexyl)-N-[(3-fluorophenyl)methyl]acetamide
CID 64683966
3-ethyl-N-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 55165134
methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184452
1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80598717
2-[1-[(3-fluorophenyl)methylcarbamoylamino]cyclopentyl]acetic acid
CID 64701035
4-ethyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
CID 63127725
N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76919450
1-carbamothioyl-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80592746

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide?
The IUPAC name of 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide (CID 91908934) is 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide?
The canonical SMILES for 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide is O=C1CCCCC(Cc2ccccc2)(C(=O)NCc2cccc(F)c2)N1.
What is the InChIKey of 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide?
The InChIKey is DIIMLPACPHGKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-18-10-6-9-17(13-18)15-23-20(26)21(12-5-4-11-19(25)24-21)14-16-7-2-1-3-8-16/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,23,26)(H,24,25).
What are the key properties of 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide?
2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide is sourced from PubChem (CID 91908934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).