1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one

C17H22F2N2O — CID 126467604

IUPAC1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one
SMILESO=C1CCC(N2CCCC2)CCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2N2O/c18-15-5-3-13(11-16(15)19)12-21-10-7-14(4-6-17(21)22)20-8-1-2-9-20/h3,5,11,14H,1-2,4,6-10,12H2
InChIKeySBRVJMUIKZSIKL-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.94
Rot. Bonds3

About 1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one

1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one (PubChem CID 126467604) has the molecular formula C17H22F2N2O and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one
PubChem CID126467604
Molecular FormulaC17H22F2N2O
Molecular Weight308.37 g/mol
Exact Mass308.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one
SMILESO=C1CCC(N2CCCC2)CCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2N2O/c18-15-5-3-13(11-16(15)19)12-21-10-7-14(4-6-17(21)22)20-8-1-2-9-20/h3,5,11,14H,1-2,4,6-10,12H2
InChIKeySBRVJMUIKZSIKL-UHFFFAOYSA-N
XLogP2.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one (CID 126467604) is 1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one is O=C1CCC(N2CCCC2)CCN1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one?
The InChIKey is SBRVJMUIKZSIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O/c18-15-5-3-13(11-16(15)19)12-21-10-7-14(4-6-17(21)22)20-8-1-2-9-20/h3,5,11,14H,1-2,4,6-10,12H2.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one?
1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one has a molecular weight of 308.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one is sourced from PubChem (CID 126467604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).