1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane

C27H33FN3O7P — CID 143187243

About 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane

1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane (PubChem CID 143187243) has the molecular formula C27H33FN3O7P and a molecular weight of 561.55 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
• PubChem CID: 143187243
• Molecular Formula: C27H33FN3O7P
• Molecular Weight: 561.55 g/mol
• Exact Mass: 561.20
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
• SMILES: CC.COc1c(N2CCN(P(=O)(O)Oc3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C25H27FN3O7P.C2H6/c1-15-13-27(10-11-29(15)37(33,34)36-17-6-4-3-5-7-17)22-20(26)12-18-21(24(22)35-2)28(16-8-9-16)14-19(23(18)30)25(31)32;1-2/h3-7,12,14-16H,8-11,13H2,1-2H3,(H,31,32)(H,33,34);1-2H3
• InChIKey: HCVWSWNKXJRUTE-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 121.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane (CID 143187243) is 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane?

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane is CC.COc1c(N2CCN(P(=O)(O)Oc3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane?

The InChIKey is HCVWSWNKXJRUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN3O7P.C2H6/c1-15-13-27(10-11-29(15)37(33,34)36-17-6-4-3-5-7-17)22-20(26)12-18-21(24(22)35-2)28(16-8-9-16)14-19(23(18)30)25(31)32;1-2/h3-7,12,14-16H,8-11,13H2,1-2H3,(H,31,32)(H,33,34);1-2H3.

What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane?

1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane has a molecular weight of 561.55 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane is sourced from PubChem (CID 143187243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).