[1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate

C17H10BrClFNO4 — CID 68559432

IUPAC[1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(Cc2ccc(Br)cc2F)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C17H10BrClFNO4/c18-10-2-1-9(13(20)5-10)7-21-8-15(25-17(23)24)16(22)12-4-3-11(19)6-14(12)21/h1-6,8H,7H2,(H,23,24)
InChIKeyLTWJGTKPALIAQM-UHFFFAOYSA-N
MW426.63 g/mol
LogP4.66
Rot. Bonds3

About [1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate

[1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 68559432) has the molecular formula C17H10BrClFNO4 and a molecular weight of 426.63 g/mol. Its IUPAC name is [1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID68559432
Molecular FormulaC17H10BrClFNO4
Molecular Weight426.63 g/mol
Exact Mass424.95
IUPAC Name[1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(Cc2ccc(Br)cc2F)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C17H10BrClFNO4/c18-10-2-1-9(13(20)5-10)7-21-8-15(25-17(23)24)16(22)12-4-3-11(19)6-14(12)21/h1-6,8H,7H2,(H,23,24)
InChIKeyLTWJGTKPALIAQM-UHFFFAOYSA-N
XLogP4.66
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinoline-3-carboxylic acid
CID 17751691
[7-Chloro-6-fluoro-1-(4-fluorophenyl)-4-oxoquinolin-3-yl] ethyl carbonate
CID 17868721
(7-Chloro-1-ethyl-6-fluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 17953112
[7-Chloro-6-fluoro-1-(2-methylcyclopropyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 21612445
[7-Chloro-6-fluoro-1-(1-methylcyclopropyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 21612448
[6-Chloro-1-(2,4-difluorophenyl)-7-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 21615389
[8-Chloro-1-(2,4-difluorophenyl)-6,7-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 21651389
[5,7-Dichloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 21651395
(7-Chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 21666771
[1-(2-Chloro-4-fluorophenyl)-6,7-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 21692738
[7-Chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 21692739
[8-Chloro-6,7-difluoro-1-(4-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 21692743

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate (CID 68559432) is [1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate is O=C(O)Oc1cn(Cc2ccc(Br)cc2F)c2cc(Cl)ccc2c1=O.
What is the InChIKey of [1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is LTWJGTKPALIAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClFNO4/c18-10-2-1-9(13(20)5-10)7-21-8-15(25-17(23)24)16(22)12-4-3-11(19)6-14(12)21/h1-6,8H,7H2,(H,23,24).
What are the key properties of [1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate?
[1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 426.63 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 68559432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).