1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(quinoline-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

C31H24FN5O2 — CID 21081886

About 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(quinoline-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(quinoline-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 21081886) has the molecular formula C31H24FN5O2 and a molecular weight of 517.56 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(quinoline-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(quinoline-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
• PubChem CID: 21081886
• Molecular Formula: C31H24FN5O2
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.19
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(quinoline-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
• SMILES: N#Cc1c(N2CCN(C(=O)c3ccc4ccccc4n3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O
• InChI: InChI=1S/C31H24FN5O2/c32-23-12-9-21(10-13-23)20-37-28-8-4-2-6-24(28)29(25(19-33)30(37)38)35-15-17-36(18-16-35)31(39)27-14-11-22-5-1-3-7-26(22)34-27/h1-14H,15-18,20H2
• InChIKey: ZYFCMDSQTBGVDJ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 82.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(quinoline-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(quinoline-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 21081886) is 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(quinoline-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(quinoline-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(quinoline-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is N#Cc1c(N2CCN(C(=O)c3ccc4ccccc4n3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(quinoline-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

The InChIKey is ZYFCMDSQTBGVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O2/c32-23-12-9-21(10-13-23)20-37-28-8-4-2-6-24(28)29(25(19-33)30(37)38)35-15-17-36(18-16-35)31(39)27-14-11-22-5-1-3-7-26(22)34-27/h1-14H,15-18,20H2.

What are the key properties of 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(quinoline-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?

1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(quinoline-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 517.56 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(quinoline-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 21081886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).