(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one

C23H24F2N2O2 — CID 99979673

IUPAC(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C([C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCCC[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C23H24F2N2O2/c24-19-6-4-16(5-7-19)17-3-1-2-12-26(14-17)23(29)18-13-22(28)27(15-18)21-10-8-20(25)9-11-21/h4-11,17-18H,1-3,12-15H2/t17-,18-/m1/s1
InChIKeyIWIXNEGSWLWWPJ-QZTJIDSGSA-N
MW398.45 g/mol
LogP4.11
Rot. Bonds3

About (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one

(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 99979673) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one
PubChem CID99979673
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C([C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCCC[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C23H24F2N2O2/c24-19-6-4-16(5-7-19)17-3-1-2-12-26(14-17)23(29)18-13-22(28)27(15-18)21-10-8-20(25)9-11-21/h4-11,17-18H,1-3,12-15H2/t17-,18-/m1/s1
InChIKeyIWIXNEGSWLWWPJ-QZTJIDSGSA-N
XLogP4.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-1-(4-fluorophenyl)-4-[(2R)-2-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 92850355
(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 51588949
1-(3-bromophenyl)-4-[3-(4-chlorophenyl)azepane-1-carbonyl]pyrrolidin-2-one
CID 121146435
1-(3-methoxyphenyl)-4-(3-phenylazepane-1-carbonyl)pyrrolidin-2-one
CID 90608508
N-cyclopropyl-1-[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 42649258
4-(piperidine-1-carbonyl)-1-(4-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 113189848
[3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 90608723
4-(2,6-dimethylmorpholine-4-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one
CID 17310611
1-(4-chlorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17082146
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525
4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 17118563
(4S)-4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 41168133

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one (CID 99979673) is (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one is O=C([C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCCC[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is IWIXNEGSWLWWPJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c24-19-6-4-16(5-7-19)17-3-1-2-12-26(14-17)23(29)18-13-22(28)27(15-18)21-10-8-20(25)9-11-21/h4-11,17-18H,1-3,12-15H2/t17-,18-/m1/s1.
What are the key properties of (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one?
(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 398.45 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 99979673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).