1-[[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-methylamino]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

C25H29FN4O11P2 — CID 138699141

About 1-[[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-methylamino]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

1-[[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-methylamino]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 138699141) has the molecular formula C25H29FN4O11P2 and a molecular weight of 642.47 g/mol. Its IUPAC name is 1-[[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-methylamino]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-methylamino]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 138699141
• Molecular Formula: C25H29FN4O11P2
• Molecular Weight: 642.47 g/mol
• Exact Mass: 642.13
• IUPAC Name: 1-[[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-methylamino]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
• SMILES: CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N(C)C(=O)Oc2ccc(CC(P(=O)(O)O)P(=O)(O)O)cc2)CC1
• InChI: InChI=1S/C25H29FN4O11P2/c1-27-7-9-29(10-8-27)21-13-20-17(12-19(21)26)23(31)18(24(32)33)14-30(20)28(2)25(34)41-16-5-3-15(4-6-16)11-22(42(35,36)37)43(38,39)40/h3-6,12-14,22H,7-11H2,1-2H3,(H,32,33)(H2,35,36,37)(H2,38,39,40)
• InChIKey: RHLCIANEUMKABF-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 210.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.47
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-methylamino]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-[[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-methylamino]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 138699141) is 1-[[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-methylamino]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-[[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-methylamino]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-[[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-methylamino]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N(C)C(=O)Oc2ccc(CC(P(=O)(O)O)P(=O)(O)O)cc2)CC1.

What is the InChIKey of 1-[[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-methylamino]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is RHLCIANEUMKABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O11P2/c1-27-7-9-29(10-8-27)21-13-20-17(12-19(21)26)23(31)18(24(32)33)14-30(20)28(2)25(34)41-16-5-3-15(4-6-16)11-22(42(35,36)37)43(38,39)40/h3-6,12-14,22H,7-11H2,1-2H3,(H,32,33)(H2,35,36,37)(H2,38,39,40).

What are the key properties of 1-[[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-methylamino]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?

1-[[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-methylamino]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 642.47 g/mol, XLogP of 1.58, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-methylamino]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 138699141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).