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

C31H28ClF3N4O3 — CID 58967215

IUPAC8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(CN3CCCC3)c(F)c2)c2c(Cl)c(N3CCN(c4ccc(F)cc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C31H28ClF3N4O3/c32-27-28-23(16-26(35)29(27)38-13-11-37(12-14-38)21-7-4-20(33)5-8-21)30(40)24(31(41)42)18-39(28)22-6-3-19(25(34)15-22)17-36-9-1-2-10-36/h3-8,15-16,18H,1-2,9-14,17H2,(H,41,42)
InChIKeyVCYSWBIRDLYIAD-UHFFFAOYSA-N
MW597.04 g/mol
LogP5.68
Rot. Bonds6

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

8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 58967215) has the molecular formula C31H28ClF3N4O3 and a molecular weight of 597.04 g/mol. Its IUPAC name is 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID58967215
Molecular FormulaC31H28ClF3N4O3
Molecular Weight597.04 g/mol
Exact Mass596.18
IUPAC Name8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(CN3CCCC3)c(F)c2)c2c(Cl)c(N3CCN(c4ccc(F)cc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C31H28ClF3N4O3/c32-27-28-23(16-26(35)29(27)38-13-11-37(12-14-38)21-7-4-20(33)5-8-21)30(40)24(31(41)42)18-39(28)22-6-3-19(25(34)15-22)17-36-9-1-2-10-36/h3-8,15-16,18H,1-2,9-14,17H2,(H,41,42)
InChIKeyVCYSWBIRDLYIAD-UHFFFAOYSA-N
XLogP5.68
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.04
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid
CID 11671759
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
6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 1208020
7-(azepan-1-yl)-8-chloro-6-fluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 25124186
8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
CID 67695795
8-chloro-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid
CID 11664417
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
8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxo-7-[4-[(2Z)-penta-2,4-dienimidoyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 143120969
(2,2,2-trifluoroacetyl) 8-chloro-6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]quinoline-3-carboxylate
CID 87849255
7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14795837
6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 143120995

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid (CID 58967215) is 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(CN3CCCC3)c(F)c2)c2c(Cl)c(N3CCN(c4ccc(F)cc4)CC3)c(F)cc2c1=O.
What is the InChIKey of 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is VCYSWBIRDLYIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N4O3/c32-27-28-23(16-26(35)29(27)38-13-11-37(12-14-38)21-7-4-20(33)5-8-21)30(40)24(31(41)42)18-39(28)22-6-3-19(25(34)15-22)17-36-9-1-2-10-36/h3-8,15-16,18H,1-2,9-14,17H2,(H,41,42).
What are the key properties of 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid?
8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 597.04 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 58967215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).