N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide

C20H19ClF2N2O2 — CID 53488317

IUPACN-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide
SMILESO=C(NC1CCCCN(Cc2ccc(Cl)cc2)C1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H19ClF2N2O2/c21-15-7-4-13(5-8-15)12-25-10-2-1-3-18(20(25)27)24-19(26)14-6-9-16(22)17(23)11-14/h4-9,11,18H,1-3,10,12H2,(H,24,26)
InChIKeyVLJUTGRMMAFMHA-UHFFFAOYSA-N
MW392.83 g/mol
LogP3.93
Rot. Bonds4

About N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide

N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide (PubChem CID 53488317) has the molecular formula C20H19ClF2N2O2 and a molecular weight of 392.83 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide
PubChem CID53488317
Molecular FormulaC20H19ClF2N2O2
Molecular Weight392.83 g/mol
Exact Mass392.11
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide
SMILESO=C(NC1CCCCN(Cc2ccc(Cl)cc2)C1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H19ClF2N2O2/c21-15-7-4-13(5-8-15)12-25-10-2-1-3-18(20(25)27)24-19(26)14-6-9-16(22)17(23)11-14/h4-9,11,18H,1-3,10,12H2,(H,24,26)
InChIKeyVLJUTGRMMAFMHA-UHFFFAOYSA-N
XLogP3.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.83
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide (CID 53488317) is N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide is O=C(NC1CCCCN(Cc2ccc(Cl)cc2)C1=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide?
The InChIKey is VLJUTGRMMAFMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2O2/c21-15-7-4-13(5-8-15)12-25-10-2-1-3-18(20(25)27)24-19(26)14-6-9-16(22)17(23)11-14/h4-9,11,18H,1-3,10,12H2,(H,24,26).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide?
N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide has a molecular weight of 392.83 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 53488317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).