4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one

C17H20F2N2O2 — CID 113192284

IUPAC4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2c(F)cccc2F)C1)N1CCCCCC1
InChIInChI=1S/C17H20F2N2O2/c18-13-6-5-7-14(19)16(13)21-11-12(10-15(21)22)17(23)20-8-3-1-2-4-9-20/h5-7,12H,1-4,8-11H2
InChIKeyHCKNQMXDZBEWNU-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.72
Rot. Bonds2

About 4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one

4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one (PubChem CID 113192284) has the molecular formula C17H20F2N2O2 and a molecular weight of 322.35 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one
PubChem CID113192284
Molecular FormulaC17H20F2N2O2
Molecular Weight322.35 g/mol
Exact Mass322.15
IUPAC Name4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2c(F)cccc2F)C1)N1CCCCCC1
InChIInChI=1S/C17H20F2N2O2/c18-13-6-5-7-14(19)16(13)21-11-12(10-15(21)22)17(23)20-8-3-1-2-4-9-20/h5-7,12H,1-4,8-11H2
InChIKeyHCKNQMXDZBEWNU-UHFFFAOYSA-N
XLogP2.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one
CID 113186430
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525
1-(2-carboxy-6-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691543
4-(piperidine-1-carbonyl)-1-(4-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 113189848
2-[2-[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 154868606
1-(2-fluorophenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 42650970
1-(2,4-difluorophenyl)-4-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 55622618
1-(2,6-difluorophenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113192285
(4S)-1-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 29262484
1-(2-methylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 17080667
4-(azepane-1-carbonyl)-1-(2,5-dichlorophenyl)pyrrolidin-2-one
CID 113191077
1-(2-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 51175375

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one (CID 113192284) is 4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one is O=C(C1CC(=O)N(c2c(F)cccc2F)C1)N1CCCCCC1.
What is the InChIKey of 4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one?
The InChIKey is HCKNQMXDZBEWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2/c18-13-6-5-7-14(19)16(13)21-11-12(10-15(21)22)17(23)20-8-3-1-2-4-9-20/h5-7,12H,1-4,8-11H2.
What are the key properties of 4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one?
4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one has a molecular weight of 322.35 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 113192284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).