6-chloro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile

C₇₃H₆₂ClF₂N₁₃O₇ — CID 159511838

About 6-chloro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile

6-chloro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile (PubChem CID 159511838) has the molecular formula C₇₃H₆₂ClF₂N₁₃O₇ and a molecular weight of 1306.83 g/mol. Its IUPAC name is 6-chloro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
• PubChem CID: 159511838
• Molecular Formula: C₇₃H₆₂ClF₂N₁₃O₇
• Molecular Weight: 1306.83 g/mol
• Exact Mass: 1305.46
• IUPAC Name: 6-chloro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
• SMILES: Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccco3)CC1)c(C#N)c(=O)n2Cc1ccc(F)cc1.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccc21.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2cc(Cl)ccc21
• InChI: InChI=1S/C27H23FN4O3.C24H21N5O2.C22H18ClFN4O2/c1-18-4-9-23-21(15-18)25(30-10-12-31(13-11-30)27(34)24-3-2-14-35-24)22(16-29)26(33)32(23)17-19-5-7-20(28)8-6-19;1-27-21-9-5-3-7-17(21)22(18(15-25)23(27)30)28-10-12-29(13-11-28)24(31)20-14-16-6-2-4-8-19(16)26-20;1-26-19-7-4-15(23)12-17(19)20(18(13-25)22(26)30)27-8-10-28(11-9-27)21(29)14-2-5-16(24)6-3-14/h2-9,14-15H,10-13,17H2,1H3;2-9,14,26H,10-13H2,1H3;2-7,12H,8-11H2,1H3
• InChIKey: MARVDKHENXENOW-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 236.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.83
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?

The IUPAC name of 6-chloro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile (CID 159511838) is 6-chloro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile is Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccco3)CC1)c(C#N)c(=O)n2Cc1ccc(F)cc1.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccc21.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2cc(Cl)ccc21.

What is the InChIKey of 6-chloro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?

The InChIKey is MARVDKHENXENOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3.C24H21N5O2.C22H18ClFN4O2/c1-18-4-9-23-21(15-18)25(30-10-12-31(13-11-30)27(34)24-3-2-14-35-24)22(16-29)26(33)32(23)17-19-5-7-20(28)8-6-19;1-27-21-9-5-3-7-17(21)22(18(15-25)23(27)30)28-10-12-29(13-11-28)24(31)20-14-16-6-2-4-8-19(16)26-20;1-26-19-7-4-15(23)12-17(19)20(18(13-25)22(26)30)27-8-10-28(11-9-27)21(29)14-2-5-16(24)6-3-14/h2-9,14-15H,10-13,17H2,1H3;2-9,14,26H,10-13H2,1H3;2-7,12H,8-11H2,1H3.

What are the key properties of 6-chloro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?

6-chloro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile has a molecular weight of 1306.83 g/mol, XLogP of 9.94, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 159511838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159511838 — identifiers, structure, computed properties (public domain)

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