8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid

C33H33ClF2N4O4 — CID 11657385

About 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid

8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 11657385) has the molecular formula C33H33ClF2N4O4 and a molecular weight of 623.10 g/mol. Its IUPAC name is 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 11657385
• Molecular Formula: C33H33ClF2N4O4
• Molecular Weight: 623.10 g/mol
• Exact Mass: 622.22
• IUPAC Name: 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: COC[C@@H]1CCCN1Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccc(F)cc5)CC4)c(Cl)c32)cc1
• InChI: InChI=1S/C33H33ClF2N4O4/c1-44-20-25-3-2-12-39(25)18-21-4-8-24(9-5-21)40-19-27(33(42)43)32(41)26-17-28(36)31(29(34)30(26)40)38-15-13-37(14-16-38)23-10-6-22(35)7-11-23/h4-11,17,19,25H,2-3,12-16,18,20H2,1H3,(H,42,43)/t25-/m0/s1
• InChIKey: YQLSBRCQDCHUCE-VWLOTQADSA-N
• XLogP: 5.56
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.10
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid (CID 11657385) is 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid is COC[C@@H]1CCCN1Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccc(F)cc5)CC4)c(Cl)c32)cc1.

What is the InChIKey of 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YQLSBRCQDCHUCE-VWLOTQADSA-N. The full InChI is InChI=1S/C33H33ClF2N4O4/c1-44-20-25-3-2-12-39(25)18-21-4-8-24(9-5-21)40-19-27(33(42)43)32(41)26-17-28(36)31(29(34)30(26)40)38-15-13-37(14-16-38)23-10-6-22(35)7-11-23/h4-11,17,19,25H,2-3,12-16,18,20H2,1H3,(H,42,43)/t25-/m0/s1.

What are the key properties of 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid?

8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 623.10 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11657385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).