1-cyclopropyl-7-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C29H33FN4O4 — CID 134695273

About 1-cyclopropyl-7-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 134695273) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 134695273
• Molecular Formula: C29H33FN4O4
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.25
• IUPAC Name: 1-cyclopropyl-7-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCc1cccc(CC)c1NC(=O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
• InChI: InChI=1S/C29H33FN4O4/c1-3-18-6-5-7-19(4-2)27(18)31-26(35)17-32-10-12-33(13-11-32)25-15-24-21(14-23(25)30)28(36)22(29(37)38)16-34(24)20-8-9-20/h5-7,14-16,20H,3-4,8-13,17H2,1-2H3,(H,31,35)(H,37,38)
• InChIKey: ZRAZUJNIBPQBIC-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 94.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-7-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 134695273) is 1-cyclopropyl-7-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-7-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCc1cccc(CC)c1NC(=O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.

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

The InChIKey is ZRAZUJNIBPQBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-3-18-6-5-7-19(4-2)27(18)31-26(35)17-32-10-12-33(13-11-32)25-15-24-21(14-23(25)30)28(36)22(29(37)38)16-34(24)20-8-9-20/h5-7,14-16,20H,3-4,8-13,17H2,1-2H3,(H,31,35)(H,37,38).

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

1-cyclopropyl-7-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 520.61 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 134695273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).