8-chloro-7-[4-(2-cyanophenyl)piperazin-1-yl]-6-fluoro-1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid

C32H29ClFN5O4 — CID 11642889

About 8-chloro-7-[4-(2-cyanophenyl)piperazin-1-yl]-6-fluoro-1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid

8-chloro-7-[4-(2-cyanophenyl)piperazin-1-yl]-6-fluoro-1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 11642889) has the molecular formula C32H29ClFN5O4 and a molecular weight of 602.07 g/mol. Its IUPAC name is 8-chloro-7-[4-(2-cyanophenyl)piperazin-1-yl]-6-fluoro-1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-7-[4-(2-cyanophenyl)piperazin-1-yl]-6-fluoro-1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 11642889
• Molecular Formula: C32H29ClFN5O4
• Molecular Weight: 602.07 g/mol
• Exact Mass: 601.19
• IUPAC Name: 8-chloro-7-[4-(2-cyanophenyl)piperazin-1-yl]-6-fluoro-1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: N#Cc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(CN5CC[C@@H](O)C5)cc4)c3c2Cl)CC1
• InChI: InChI=1S/C32H29ClFN5O4/c33-28-29-24(15-26(34)30(28)38-13-11-37(12-14-38)27-4-2-1-3-21(27)16-35)31(41)25(32(42)43)19-39(29)22-7-5-20(6-8-22)17-36-10-9-23(40)18-36/h1-8,15,19,23,40H,9-14,17-18H2,(H,42,43)/t23-/m1/s1
• InChIKey: VOURJZCVYAIAOB-HSZRJFAPSA-N
• XLogP: 4.25
• TPSA: 113.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.07
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-chloro-7-[4-(2-cyanophenyl)piperazin-1-yl]-6-fluoro-1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid (CID 11642889) is 8-chloro-7-[4-(2-cyanophenyl)piperazin-1-yl]-6-fluoro-1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 8-chloro-7-[4-(2-cyanophenyl)piperazin-1-yl]-6-fluoro-1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid is N#Cc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(CN5CC[C@@H](O)C5)cc4)c3c2Cl)CC1.

What is the InChIKey of 8-chloro-7-[4-(2-cyanophenyl)piperazin-1-yl]-6-fluoro-1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is VOURJZCVYAIAOB-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H29ClFN5O4/c33-28-29-24(15-26(34)30(28)38-13-11-37(12-14-38)27-4-2-1-3-21(27)16-35)31(41)25(32(42)43)19-39(29)22-7-5-20(6-8-22)17-36-10-9-23(40)18-36/h1-8,15,19,23,40H,9-14,17-18H2,(H,42,43)/t23-/m1/s1.

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

8-chloro-7-[4-(2-cyanophenyl)piperazin-1-yl]-6-fluoro-1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 602.07 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-7-[4-(2-cyanophenyl)piperazin-1-yl]-6-fluoro-1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11642889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).