7-(4-bromo-3-chlorobenzoyl)-3,4-dihydro-2H-isoquinolin-1-one

C16H11BrClNO2 — CID 81290147

IUPAC7-(4-bromo-3-chlorobenzoyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C(c1ccc(Br)c(Cl)c1)c1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C16H11BrClNO2/c17-13-4-3-11(8-14(13)18)15(20)10-2-1-9-5-6-19-16(21)12(9)7-10/h1-4,7-8H,5-6H2,(H,19,21)
InChIKeyCDCFIHMIULJLNX-UHFFFAOYSA-N
MW364.63 g/mol
LogP3.62
Rot. Bonds2

About 7-(4-bromo-3-chlorobenzoyl)-3,4-dihydro-2H-isoquinolin-1-one

7-(4-bromo-3-chlorobenzoyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 81290147) has the molecular formula C16H11BrClNO2 and a molecular weight of 364.63 g/mol. Its IUPAC name is 7-(4-bromo-3-chlorobenzoyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(4-bromo-3-chlorobenzoyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID81290147
Molecular FormulaC16H11BrClNO2
Molecular Weight364.63 g/mol
Exact Mass362.97
IUPAC Name7-(4-bromo-3-chlorobenzoyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C(c1ccc(Br)c(Cl)c1)c1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C16H11BrClNO2/c17-13-4-3-11(8-14(13)18)15(20)10-2-1-9-5-6-19-16(21)12(9)7-10/h1-4,7-8H,5-6H2,(H,19,21)
InChIKeyCDCFIHMIULJLNX-UHFFFAOYSA-N
XLogP3.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.63
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-((3-Chlorophenyl)ethynyl)-3,4-dihydroisoquinolin-1(2h)-one
CID 53321183
6-(3-chlorophenyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 70291043
2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione
CID 14850287
2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4H-isoquinoline-1,3-dione
CID 14850288
4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 130236873
4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(4,4-difluorocyclohexyl)-2-(trifluoromethyl)benzamide
CID 130268952
4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide
CID 147345408
4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide
CID 147432130
4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide
CID 147802211
4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide
CID 159715076
4-[4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 162058019
4-[3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 173700573

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-3-chlorobenzoyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-(4-bromo-3-chlorobenzoyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 81290147) is 7-(4-bromo-3-chlorobenzoyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(4-bromo-3-chlorobenzoyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-(4-bromo-3-chlorobenzoyl)-3,4-dihydro-2H-isoquinolin-1-one is O=C(c1ccc(Br)c(Cl)c1)c1ccc2c(c1)C(=O)NCC2.
What is the InChIKey of 7-(4-bromo-3-chlorobenzoyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is CDCFIHMIULJLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO2/c17-13-4-3-11(8-14(13)18)15(20)10-2-1-9-5-6-19-16(21)12(9)7-10/h1-4,7-8H,5-6H2,(H,19,21).
What are the key properties of 7-(4-bromo-3-chlorobenzoyl)-3,4-dihydro-2H-isoquinolin-1-one?
7-(4-bromo-3-chlorobenzoyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 364.63 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-3-chlorobenzoyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 81290147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).