6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one

C32H35FN4O2S — CID 69475727

IUPAC6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one
SMILESCOc1c(N2CCN(c3ccccc3SC)CC2)c(F)cc2c(=O)ccn(-c3ccc(CN4CCCC4)cc3)c12
InChIInChI=1S/C32H35FN4O2S/c1-39-32-30-25(28(38)13-16-37(30)24-11-9-23(10-12-24)22-34-14-5-6-15-34)21-26(33)31(32)36-19-17-35(18-20-36)27-7-3-4-8-29(27)40-2/h3-4,7-13,16,21H,5-6,14-15,17-20,22H2,1-2H3
InChIKeyLZGCHYFNBANURR-UHFFFAOYSA-N
MW558.72 g/mol
LogP5.78
Rot. Bonds7

About 6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one

6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one (PubChem CID 69475727) has the molecular formula C32H35FN4O2S and a molecular weight of 558.72 g/mol. Its IUPAC name is 6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one.

Molecular Properties

Compound Name6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one
PubChem CID69475727
Molecular FormulaC32H35FN4O2S
Molecular Weight558.72 g/mol
Exact Mass558.25
IUPAC Name6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one
SMILESCOc1c(N2CCN(c3ccccc3SC)CC2)c(F)cc2c(=O)ccn(-c3ccc(CN4CCCC4)cc3)c12
InChIInChI=1S/C32H35FN4O2S/c1-39-32-30-25(28(38)13-16-37(30)24-11-9-23(10-12-24)22-34-14-5-6-15-34)21-26(33)31(32)36-19-17-35(18-20-36)27-7-3-4-8-29(27)40-2/h3-4,7-13,16,21H,5-6,14-15,17-20,22H2,1-2H3
InChIKeyLZGCHYFNBANURR-UHFFFAOYSA-N
XLogP5.78
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one with MolForge

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Related Compounds

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
4-[4-[8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinolin-7-yl]piperazin-1-yl]benzonitrile
CID 69475955
8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
CID 58967208
6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]-8-(trifluoromethoxy)quinoline-3-carboxylic acid
CID 58967119
1-(2-methylsulfanylphenyl)pyrrolidine
CID 67751478
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
6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 141216800
(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-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 58967124
1-cyclopropyl-7-(3,4-dimethylpiperazin-1-yl)-6-fluoro-8-methoxyquinolin-4-one
CID 141465686
4-(2-chlorophenyl)-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
CID 60543998

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one?
The IUPAC name of 6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one (CID 69475727) is 6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one.
What is the SMILES notation for 6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one?
The canonical SMILES for 6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one is COc1c(N2CCN(c3ccccc3SC)CC2)c(F)cc2c(=O)ccn(-c3ccc(CN4CCCC4)cc3)c12.
What is the InChIKey of 6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one?
The InChIKey is LZGCHYFNBANURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O2S/c1-39-32-30-25(28(38)13-16-37(30)24-11-9-23(10-12-24)22-34-14-5-6-15-34)21-26(33)31(32)36-19-17-35(18-20-36)27-7-3-4-8-29(27)40-2/h3-4,7-13,16,21H,5-6,14-15,17-20,22H2,1-2H3.
What are the key properties of 6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one?
6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one has a molecular weight of 558.72 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one is sourced from PubChem (CID 69475727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).