6-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-phenyl-1H-quinolin-2-one

C25H21ClFN3O — CID 3473714

IUPAC6-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-phenyl-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H21ClFN3O/c26-18-6-11-22-21(16-18)23(17-4-2-1-3-5-17)24(25(31)28-22)30-14-12-29(13-15-30)20-9-7-19(27)8-10-20/h1-11,16H,12-15H2,(H,28,31)
InChIKeyJICAYRDSQVUXPR-UHFFFAOYSA-N
MW433.91 g/mol
LogP5.31
Rot. Bonds3

About 6-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-phenyl-1H-quinolin-2-one

6-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 3473714) has the molecular formula C25H21ClFN3O and a molecular weight of 433.91 g/mol. Its IUPAC name is 6-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID3473714
Molecular FormulaC25H21ClFN3O
Molecular Weight433.91 g/mol
Exact Mass433.14
IUPAC Name6-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-phenyl-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H21ClFN3O/c26-18-6-11-22-21(16-18)23(17-4-2-1-3-5-17)24(25(31)28-22)30-14-12-29(13-15-30)20-9-7-19(27)8-10-20/h1-11,16H,12-15H2,(H,28,31)
InChIKeyJICAYRDSQVUXPR-UHFFFAOYSA-N
XLogP5.31
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.91
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-phenyl-1H-quinolin-2-one (CID 3473714) is 6-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-phenyl-1H-quinolin-2-one is O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 6-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is JICAYRDSQVUXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O/c26-18-6-11-22-21(16-18)23(17-4-2-1-3-5-17)24(25(31)28-22)30-14-12-29(13-15-30)20-9-7-19(27)8-10-20/h1-11,16H,12-15H2,(H,28,31).
What are the key properties of 6-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 433.91 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 3473714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).