4-(azepane-1-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one

C17H21FN2O2 — CID 6493311

IUPAC4-(azepane-1-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCCCCC1
InChIInChI=1S/C17H21FN2O2/c18-14-5-7-15(8-6-14)20-12-13(11-16(20)21)17(22)19-9-3-1-2-4-10-19/h5-8,13H,1-4,9-12H2
InChIKeySCZDOMOFNGIECL-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.58
Rot. Bonds2

About 4-(azepane-1-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one

4-(azepane-1-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one (PubChem CID 6493311) has the molecular formula C17H21FN2O2 and a molecular weight of 304.36 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one
PubChem CID6493311
Molecular FormulaC17H21FN2O2
Molecular Weight304.36 g/mol
Exact Mass304.16
IUPAC Name4-(azepane-1-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCCCCC1
InChIInChI=1S/C17H21FN2O2/c18-14-5-7-15(8-6-14)20-12-13(11-16(20)21)17(22)19-9-3-1-2-4-10-19/h5-8,13H,1-4,9-12H2
InChIKeySCZDOMOFNGIECL-UHFFFAOYSA-N
XLogP2.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(azepane-1-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one (CID 6493311) is 4-(azepane-1-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azepane-1-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(azepane-1-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one is O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCCCCC1.
What is the InChIKey of 4-(azepane-1-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one?
The InChIKey is SCZDOMOFNGIECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2/c18-14-5-7-15(8-6-14)20-12-13(11-16(20)21)17(22)19-9-3-1-2-4-10-19/h5-8,13H,1-4,9-12H2.
What are the key properties of 4-(azepane-1-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one?
4-(azepane-1-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one has a molecular weight of 304.36 g/mol, XLogP of 2.58, 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-(4-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 6493311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).