6-bromo-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one

C31H21BrN2O — CID 164511189

IUPAC6-bromo-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one
SMILESCc1ccc2cccnc2c1-n1c(-c2ccccc2)c(-c2ccccc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C31H21BrN2O/c1-20-14-15-22-13-8-18-33-28(22)29(20)34-30(23-11-6-3-7-12-23)27(21-9-4-2-5-10-21)26-19-24(32)16-17-25(26)31(34)35/h2-19H,1H3
InChIKeyBXQFUGDBFKRDCV-UHFFFAOYSA-N
MW517.43 g/mol
LogP7.94
Rot. Bonds3

About 6-bromo-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one

6-bromo-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one (PubChem CID 164511189) has the molecular formula C31H21BrN2O and a molecular weight of 517.43 g/mol. Its IUPAC name is 6-bromo-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one
PubChem CID164511189
Molecular FormulaC31H21BrN2O
Molecular Weight517.43 g/mol
Exact Mass516.08
IUPAC Name6-bromo-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one
SMILESCc1ccc2cccnc2c1-n1c(-c2ccccc2)c(-c2ccccc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C31H21BrN2O/c1-20-14-15-22-13-8-18-33-28(22)29(20)34-30(23-11-6-3-7-12-23)27(21-9-4-2-5-10-21)26-19-24(32)16-17-25(26)31(34)35/h2-19H,1H3
InChIKeyBXQFUGDBFKRDCV-UHFFFAOYSA-N
XLogP7.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.43
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one?
The IUPAC name of 6-bromo-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one (CID 164511189) is 6-bromo-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one.
What is the SMILES notation for 6-bromo-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one?
The canonical SMILES for 6-bromo-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one is Cc1ccc2cccnc2c1-n1c(-c2ccccc2)c(-c2ccccc2)c2cc(Br)ccc2c1=O.
What is the InChIKey of 6-bromo-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one?
The InChIKey is BXQFUGDBFKRDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrN2O/c1-20-14-15-22-13-8-18-33-28(22)29(20)34-30(23-11-6-3-7-12-23)27(21-9-4-2-5-10-21)26-19-24(32)16-17-25(26)31(34)35/h2-19H,1H3.
What are the key properties of 6-bromo-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one?
6-bromo-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one has a molecular weight of 517.43 g/mol, XLogP of 7.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one is sourced from PubChem (CID 164511189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).