5-amino-1-cyclopropyl-7-[4-[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C28H33FN4O12P2 — CID 138699119

About 5-amino-1-cyclopropyl-7-[4-[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-7-[4-[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 138699119) has the molecular formula C28H33FN4O12P2 and a molecular weight of 698.53 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-7-[4-[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-1-cyclopropyl-7-[4-[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 138699119
• Molecular Formula: C28H33FN4O12P2
• Molecular Weight: 698.53 g/mol
• Exact Mass: 698.16
• IUPAC Name: 5-amino-1-cyclopropyl-7-[4-[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCN(C(=O)Oc3ccc(CC(P(=O)(O)O)P(=O)(O)O)cc3)C(C)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C28H33FN4O12P2/c1-14-12-31(9-10-32(14)28(37)45-17-7-3-15(4-8-17)11-19(46(38,39)40)47(41,42)43)24-21(29)22(30)20-23(26(24)44-2)33(16-5-6-16)13-18(25(20)34)27(35)36/h3-4,7-8,13-14,16,19H,5-6,9-12,30H2,1-2H3,(H,35,36)(H2,38,39,40)(H2,41,42,43)
• InChIKey: OUTUWJZJJUWYAJ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 242.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.53
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-7-[4-[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-1-cyclopropyl-7-[4-[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 138699119) is 5-amino-1-cyclopropyl-7-[4-[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-1-cyclopropyl-7-[4-[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-1-cyclopropyl-7-[4-[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(C(=O)Oc3ccc(CC(P(=O)(O)O)P(=O)(O)O)cc3)C(C)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 5-amino-1-cyclopropyl-7-[4-[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is OUTUWJZJJUWYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O12P2/c1-14-12-31(9-10-32(14)28(37)45-17-7-3-15(4-8-17)11-19(46(38,39)40)47(41,42)43)24-21(29)22(30)20-23(26(24)44-2)33(16-5-6-16)13-18(25(20)34)27(35)36/h3-4,7-8,13-14,16,19H,5-6,9-12,30H2,1-2H3,(H,35,36)(H2,38,39,40)(H2,41,42,43).

What are the key properties of 5-amino-1-cyclopropyl-7-[4-[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

5-amino-1-cyclopropyl-7-[4-[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 698.53 g/mol, XLogP of 2.70, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-cyclopropyl-7-[4-[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 138699119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).