7-[4-[5-amino-1-(4-methoxyphenyl)triazole-4-carbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C27H26FN7O5 — CID 154854466

About 7-[4-[5-amino-1-(4-methoxyphenyl)triazole-4-carbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[5-amino-1-(4-methoxyphenyl)triazole-4-carbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 154854466) has the molecular formula C27H26FN7O5 and a molecular weight of 547.55 g/mol. Its IUPAC name is 7-[4-[5-amino-1-(4-methoxyphenyl)triazole-4-carbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[5-amino-1-(4-methoxyphenyl)triazole-4-carbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 154854466
• Molecular Formula: C27H26FN7O5
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.20
• IUPAC Name: 7-[4-[5-amino-1-(4-methoxyphenyl)triazole-4-carbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1ccc(-n2nnc(C(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c2N)cc1
• InChI: InChI=1S/C27H26FN7O5/c1-40-17-6-4-16(5-7-17)35-25(29)23(30-31-35)26(37)33-10-8-32(9-11-33)22-13-21-18(12-20(22)28)24(36)19(27(38)39)14-34(21)15-2-3-15/h4-7,12-15H,2-3,8-11,29H2,1H3,(H,38,39)
• InChIKey: XCVOGDGJTFLLTH-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 148.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[4-[5-amino-1-(4-methoxyphenyl)triazole-4-carbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[5-amino-1-(4-methoxyphenyl)triazole-4-carbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 154854466) is 7-[4-[5-amino-1-(4-methoxyphenyl)triazole-4-carbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[5-amino-1-(4-methoxyphenyl)triazole-4-carbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[5-amino-1-(4-methoxyphenyl)triazole-4-carbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is COc1ccc(-n2nnc(C(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c2N)cc1.

What is the InChIKey of 7-[4-[5-amino-1-(4-methoxyphenyl)triazole-4-carbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is XCVOGDGJTFLLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O5/c1-40-17-6-4-16(5-7-17)35-25(29)23(30-31-35)26(37)33-10-8-32(9-11-33)22-13-21-18(12-20(22)28)24(36)19(27(38)39)14-34(21)15-2-3-15/h4-7,12-15H,2-3,8-11,29H2,1H3,(H,38,39).

What are the key properties of 7-[4-[5-amino-1-(4-methoxyphenyl)triazole-4-carbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[5-amino-1-(4-methoxyphenyl)triazole-4-carbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 547.55 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[5-amino-1-(4-methoxyphenyl)triazole-4-carbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 154854466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).