1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C24H28FN5O4S — CID 127040126

About 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 127040126) has the molecular formula C24H28FN5O4S and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 127040126
• Molecular Formula: C24H28FN5O4S
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.18
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: Cn1ccnc1SCC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
• InChI: InChI=1S/C24H28FN5O4S/c1-27-5-4-26-24(27)35-14-16(31)12-28-6-8-29(9-7-28)21-11-20-17(10-19(21)25)22(32)18(23(33)34)13-30(20)15-2-3-15/h4-5,10-11,13,15-16,31H,2-3,6-9,12,14H2,1H3,(H,33,34)
• InChIKey: YYSYFSTVJGIXSU-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 103.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 127040126) is 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is Cn1ccnc1SCC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YYSYFSTVJGIXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4S/c1-27-5-4-26-24(27)35-14-16(31)12-28-6-8-29(9-7-28)21-11-20-17(10-19(21)25)22(32)18(23(33)34)13-30(20)15-2-3-15/h4-5,10-11,13,15-16,31H,2-3,6-9,12,14H2,1H3,(H,33,34).

What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 501.58 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 127040126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).