azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate

C28H37ClFN5O4 — CID 159723981

About azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate

azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate (PubChem CID 159723981) has the molecular formula C28H37ClFN5O4 and a molecular weight of 562.09 g/mol. Its IUPAC name is azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
• PubChem CID: 159723981
• Molecular Formula: C28H37ClFN5O4
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.25
• IUPAC Name: azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2n(CCN(C)C)c1=O.CCl.N
• InChI: InChI=1S/C27H31FN4O4.CH3Cl.H3N/c1-4-36-27(35)23-24(21-7-5-6-8-22(21)32(26(23)34)18-13-29(2)3)30-14-16-31(17-15-30)25(33)19-9-11-20(28)12-10-19;1-2;/h5-12H,4,13-18H2,1-3H3;1H3;1H3
• InChIKey: SJOGAADTFHYNCN-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 110.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate?

The IUPAC name of azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate (CID 159723981) is azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate.

What is the SMILES notation for azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate?

The canonical SMILES for azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2n(CCN(C)C)c1=O.CCl.N.

What is the InChIKey of azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate?

The InChIKey is SJOGAADTFHYNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4.CH3Cl.H3N/c1-4-36-27(35)23-24(21-7-5-6-8-22(21)32(26(23)34)18-13-29(2)3)30-14-16-31(17-15-30)25(33)19-9-11-20(28)12-10-19;1-2;/h5-12H,4,13-18H2,1-3H3;1H3;1H3.

What are the key properties of azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate?

azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate has a molecular weight of 562.09 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 159723981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).