azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one

C26H27ClFN5O5 — CID 160666698

About azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one

azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one (PubChem CID 160666698) has the molecular formula C26H27ClFN5O5 and a molecular weight of 543.98 g/mol. Its IUPAC name is azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one.

Molecular Properties

• Compound Name: azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one
• PubChem CID: 160666698
• Molecular Formula: C26H27ClFN5O5
• Molecular Weight: 543.98 g/mol
• Exact Mass: 543.17
• IUPAC Name: azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one
• SMILES: CCl.N.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccc(F)cc3)c3ccccc23)CC1
• InChI: InChI=1S/C25H21FN4O5.CH3Cl.H3N/c26-18-9-7-17(8-10-18)16-29-20-5-2-1-4-19(20)22(23(25(29)32)30(33)34)27-11-13-28(14-12-27)24(31)21-6-3-15-35-21;1-2;/h1-10,15H,11-14,16H2;1H3;1H3
• InChIKey: MHDUNOPKOQTNLM-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 136.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.98
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one?

The IUPAC name of azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one (CID 160666698) is azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one.

What is the SMILES notation for azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one?

The canonical SMILES for azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one is CCl.N.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccc(F)cc3)c3ccccc23)CC1.

What is the InChIKey of azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one?

The InChIKey is MHDUNOPKOQTNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O5.CH3Cl.H3N/c26-18-9-7-17(8-10-18)16-29-20-5-2-1-4-19(20)22(23(25(29)32)30(33)34)27-11-13-28(14-12-27)24(31)21-6-3-15-35-21;1-2;/h1-10,15H,11-14,16H2;1H3;1H3.

What are the key properties of azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one?

azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one has a molecular weight of 543.98 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one is sourced from PubChem (CID 160666698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).