1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline

C28H28F2N4O4 — CID 68657498

About 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline

1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline (PubChem CID 68657498) has the molecular formula C28H28F2N4O4 and a molecular weight of 522.55 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline
• PubChem CID: 68657498
• Molecular Formula: C28H28F2N4O4
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.21
• IUPAC Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline
• SMILES: COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Fc1cccc2ncccc12
• InChI: InChI=1S/C19H22FN3O4.C9H6FN/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26;10-8-4-1-5-9-7(8)3-2-6-11-9/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26);1-6H
• InChIKey: KBAZEYIYPOUCNF-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline?

The IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline (CID 68657498) is 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline?

The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline is COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Fc1cccc2ncccc12.

What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline?

The InChIKey is KBAZEYIYPOUCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4.C9H6FN/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26;10-8-4-1-5-9-7(8)3-2-6-11-9/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26);1-6H.

What are the key properties of 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline?

1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline has a molecular weight of 522.55 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline is sourced from PubChem (CID 68657498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).