1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one

C77H73F3N12O16 — CID 157398573

About 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one

1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one (PubChem CID 157398573) has the molecular formula C77H73F3N12O16 and a molecular weight of 1479.49 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one.

Molecular Properties

• Compound Name: 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one
• PubChem CID: 157398573
• Molecular Formula: C77H73F3N12O16
• Molecular Weight: 1479.49 g/mol
• Exact Mass: 1478.52
• IUPAC Name: 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one
• SMILES: COc1ccc(Cn2c(=O)c([N+](=O)[O-])c(N3CCN(C(=O)c4ccco4)CC3)c3ccccc32)cc1.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CC3CCCCC3)c3ccccc23)CC1.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
• InChI: InChI=1S/C26H21F3N4O5.C26H24N4O6.C25H28N4O5/c27-26(28,29)18-9-7-17(8-10-18)16-32-20-5-2-1-4-19(20)22(23(25(32)35)33(36)37)30-11-13-31(14-12-30)24(34)21-6-3-15-38-21;1-35-19-10-8-18(9-11-19)17-29-21-6-3-2-5-20(21)23(24(26(29)32)30(33)34)27-12-14-28(15-13-27)25(31)22-7-4-16-36-22;30-24(21-11-6-16-34-21)27-14-12-26(13-15-27)22-19-9-4-5-10-20(19)28(25(31)23(22)29(32)33)17-18-7-2-1-3-8-18/h1-10,15H,11-14,16H2;2-11,16H,12-15,17H2,1H3;4-6,9-11,16,18H,1-3,7-8,12-15,17H2
• InChIKey: BMWKIQREUVHOTB-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 314.72 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.49
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one?

The IUPAC name of 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one (CID 157398573) is 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one.

What is the SMILES notation for 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one?

The canonical SMILES for 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one is COc1ccc(Cn2c(=O)c([N+](=O)[O-])c(N3CCN(C(=O)c4ccco4)CC3)c3ccccc32)cc1.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CC3CCCCC3)c3ccccc23)CC1.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1.

What is the InChIKey of 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one?

The InChIKey is BMWKIQREUVHOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O5.C26H24N4O6.C25H28N4O5/c27-26(28,29)18-9-7-17(8-10-18)16-32-20-5-2-1-4-19(20)22(23(25(32)35)33(36)37)30-11-13-31(14-12-30)24(34)21-6-3-15-38-21;1-35-19-10-8-18(9-11-19)17-29-21-6-3-2-5-20(21)23(24(26(29)32)30(33)34)27-12-14-28(15-13-27)25(31)22-7-4-16-36-22;30-24(21-11-6-16-34-21)27-14-12-26(13-15-27)22-19-9-4-5-10-20(19)28(25(31)23(22)29(32)33)17-18-7-2-1-3-8-18/h1-10,15H,11-14,16H2;2-11,16H,12-15,17H2,1H3;4-6,9-11,16,18H,1-3,7-8,12-15,17H2.

What are the key properties of 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one?

1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one has a molecular weight of 1479.49 g/mol, XLogP of 12.10, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one is sourced from PubChem (CID 157398573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).