8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

C32H33ClFN5O3 — CID 58967166

IUPAC8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(CNC3CCCCC3)cc2)c2c(Cl)c(N3CCN(c4ccccn4)CC3)c(F)cc2c1=O
InChIInChI=1S/C32H33ClFN5O3/c33-28-29-24(18-26(34)30(28)38-16-14-37(15-17-38)27-8-4-5-13-35-27)31(40)25(32(41)42)20-39(29)23-11-9-21(10-12-23)19-36-22-6-2-1-3-7-22/h4-5,8-13,18,20,22,36H,1-3,6-7,14-17,19H2,(H,41,42)
InChIKeyBHANVTUHYLLTNG-UHFFFAOYSA-N
MW590.10 g/mol
LogP5.63
Rot. Bonds7

About 8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (PubChem CID 58967166) has the molecular formula C32H33ClFN5O3 and a molecular weight of 590.10 g/mol. Its IUPAC name is 8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
PubChem CID58967166
Molecular FormulaC32H33ClFN5O3
Molecular Weight590.10 g/mol
Exact Mass589.23
IUPAC Name8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(CNC3CCCCC3)cc2)c2c(Cl)c(N3CCN(c4ccccn4)CC3)c(F)cc2c1=O
InChIInChI=1S/C32H33ClFN5O3/c33-28-29-24(18-26(34)30(28)38-16-14-37(15-17-38)27-8-4-5-13-35-27)31(40)25(32(41)42)20-39(29)23-11-9-21(10-12-23)19-36-22-6-2-1-3-7-22/h4-5,8-13,18,20,22,36H,1-3,6-7,14-17,19H2,(H,41,42)
InChIKeyBHANVTUHYLLTNG-UHFFFAOYSA-N
XLogP5.63
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.10
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane
CID 69476927
8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 11635758
8-chloro-1-[4-[(dimethylamino)methyl]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;1-pyridin-2-ylpiperazine
CID 158016796
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
1-[4-[(cyclopentylamino)methyl]phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid
CID 58967151
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-(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-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-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid
CID 22406653
7-(azepan-1-yl)-8-chloro-6-fluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 25124186
7-[(cyclohexylamino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 122197409

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (CID 58967166) is 8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(CNC3CCCCC3)cc2)c2c(Cl)c(N3CCN(c4ccccn4)CC3)c(F)cc2c1=O.
What is the InChIKey of 8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The InChIKey is BHANVTUHYLLTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN5O3/c33-28-29-24(18-26(34)30(28)38-16-14-37(15-17-38)27-8-4-5-13-35-27)31(40)25(32(41)42)20-39(29)23-11-9-21(10-12-23)19-36-22-6-2-1-3-7-22/h4-5,8-13,18,20,22,36H,1-3,6-7,14-17,19H2,(H,41,42).
What are the key properties of 8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid has a molecular weight of 590.10 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 58967166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).