8-[chloro(difluoro)methoxy]-6,7-difluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylate

C22H16ClF4N2O4- — CID 152732856

IUPAC8-[chloro(difluoro)methoxy]-6,7-difluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylate
SMILESO=C([O-])c1cn(-c2ccc(CN3CCCC3)cc2)c2c(OC(F)(F)Cl)c(F)c(F)cc2c1=O
InChIInChI=1S/C22H17ClF4N2O4/c23-22(26,27)33-20-17(25)16(24)9-14-18(20)29(11-15(19(14)30)21(31)32)13-5-3-12(4-6-13)10-28-7-1-2-8-28/h3-6,9,11H,1-2,7-8,10H2,(H,31,32)/p-1
InChIKeyZXZILEZAEIUYDG-UHFFFAOYSA-M
MW483.83 g/mol
LogP3.40
Rot. Bonds6

About 8-[chloro(difluoro)methoxy]-6,7-difluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylate

8-[chloro(difluoro)methoxy]-6,7-difluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylate (PubChem CID 152732856) has the molecular formula C22H16ClF4N2O4- and a molecular weight of 483.83 g/mol. Its IUPAC name is 8-[chloro(difluoro)methoxy]-6,7-difluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylate.

Molecular Properties

Compound Name8-[chloro(difluoro)methoxy]-6,7-difluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylate
PubChem CID152732856
Molecular FormulaC22H16ClF4N2O4-
Molecular Weight483.83 g/mol
Exact Mass483.07
IUPAC Name8-[chloro(difluoro)methoxy]-6,7-difluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylate
SMILESO=C([O-])c1cn(-c2ccc(CN3CCCC3)cc2)c2c(OC(F)(F)Cl)c(F)c(F)cc2c1=O
InChIInChI=1S/C22H17ClF4N2O4/c23-22(26,27)33-20-17(25)16(24)9-14-18(20)29(11-15(19(14)30)21(31)32)13-5-3-12(4-6-13)10-28-7-1-2-8-28/h3-6,9,11H,1-2,7-8,10H2,(H,31,32)/p-1
InChIKeyZXZILEZAEIUYDG-UHFFFAOYSA-M
XLogP3.40
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.83
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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
8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11498333
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
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-[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(difluoro)methoxy]-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11621623
6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
(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
6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide
CID 121447936
[1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70470947
7-[4-(3-chlorophenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid
CID 11512847
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

Frequently Asked Questions

What is the IUPAC name of 8-[chloro(difluoro)methoxy]-6,7-difluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylate?
The IUPAC name of 8-[chloro(difluoro)methoxy]-6,7-difluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylate (CID 152732856) is 8-[chloro(difluoro)methoxy]-6,7-difluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylate.
What is the SMILES notation for 8-[chloro(difluoro)methoxy]-6,7-difluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylate?
The canonical SMILES for 8-[chloro(difluoro)methoxy]-6,7-difluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylate is O=C([O-])c1cn(-c2ccc(CN3CCCC3)cc2)c2c(OC(F)(F)Cl)c(F)c(F)cc2c1=O.
What is the InChIKey of 8-[chloro(difluoro)methoxy]-6,7-difluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylate?
The InChIKey is ZXZILEZAEIUYDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17ClF4N2O4/c23-22(26,27)33-20-17(25)16(24)9-14-18(20)29(11-15(19(14)30)21(31)32)13-5-3-12(4-6-13)10-28-7-1-2-8-28/h3-6,9,11H,1-2,7-8,10H2,(H,31,32)/p-1.
What are the key properties of 8-[chloro(difluoro)methoxy]-6,7-difluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylate?
8-[chloro(difluoro)methoxy]-6,7-difluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylate has a molecular weight of 483.83 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[chloro(difluoro)methoxy]-6,7-difluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylate is sourced from PubChem (CID 152732856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).