1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane

C26H32FN5O4 — CID 161319134

About 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane

1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane (PubChem CID 161319134) has the molecular formula C26H32FN5O4 and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane
• PubChem CID: 161319134
• Molecular Formula: C26H32FN5O4
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.24
• IUPAC Name: 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane
• SMILES: C.CN(C)CCCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc21
• InChI: InChI=1S/C25H28FN5O4.CH4/c1-27(2)12-5-13-30-21-7-4-3-6-20(21)22(23(25(30)33)31(34)35)28-14-16-29(17-15-28)24(32)18-8-10-19(26)11-9-18;/h3-4,6-11H,5,12-17H2,1-2H3;1H4
• InChIKey: VJXCLOBXYTWFHJ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 91.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane?

The IUPAC name of 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane (CID 161319134) is 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane.

What is the SMILES notation for 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane?

The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane is C.CN(C)CCCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc21.

What is the InChIKey of 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane?

The InChIKey is VJXCLOBXYTWFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4.CH4/c1-27(2)12-5-13-30-21-7-4-3-6-20(21)22(23(25(30)33)31(34)35)28-14-16-29(17-15-28)24(32)18-8-10-19(26)11-9-18;/h3-4,6-11H,5,12-17H2,1-2H3;1H4.

What are the key properties of 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane?

1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane has a molecular weight of 497.57 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane is sourced from PubChem (CID 161319134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).