3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one

C31H20Br2N2O — CID 164511168

IUPAC3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one
SMILESCc1ccc2cccnc2c1-n1c(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)c2ccccc2c1=O
InChIInChI=1S/C31H20Br2N2O/c1-19-8-9-21-5-4-18-34-28(21)29(19)35-30(22-12-16-24(33)17-13-22)27(20-10-14-23(32)15-11-20)25-6-2-3-7-26(25)31(35)36/h2-18H,1H3
InChIKeyZLNRVDURUAEMKJ-UHFFFAOYSA-N
MW596.32 g/mol
LogP8.71
Rot. Bonds3

About 3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one

3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one (PubChem CID 164511168) has the molecular formula C31H20Br2N2O and a molecular weight of 596.32 g/mol. Its IUPAC name is 3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one
PubChem CID164511168
Molecular FormulaC31H20Br2N2O
Molecular Weight596.32 g/mol
Exact Mass593.99
IUPAC Name3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one
SMILESCc1ccc2cccnc2c1-n1c(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)c2ccccc2c1=O
InChIInChI=1S/C31H20Br2N2O/c1-19-8-9-21-5-4-18-34-28(21)29(19)35-30(22-12-16-24(33)17-13-22)27(20-10-14-23(32)15-11-20)25-6-2-3-7-26(25)31(35)36/h2-18H,1H3
InChIKeyZLNRVDURUAEMKJ-UHFFFAOYSA-N
XLogP8.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.32
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethyl-N-(8-quinolinyl)benzamide
CID 835411
3-bromo-4-methyl-N-quinolin-8-ylbenzamide
CID 902789
6-bromo-2-(4-methylphenyl)-N-(pyridin-3-yl)quinoline-4-carboxamide
CID 2220526
N-(quinolin-8-yl)naphthalene-1-carboxamide
CID 790196
2-bromo-N-quinolin-8-ylbenzamide
CID 749479
2-(3-bromophenyl)-N-(pyridin-3-yl)quinoline-4-carboxamide
CID 1290197
2-(4-bromophenyl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
CID 1294296
2-(4-bromophenyl)-N-(pyridin-3-yl)quinoline-4-carboxamide
CID 4175928
6-Bromo-N-(naphthalen-2-yl)-2-(pyridin-4-yl)quinoline-4-carboxamide
CID 25179906
7-(4-Bromophenyl)-4-(phenylamino)quinoline-3-carboxamide
CID 44444486
3-bromo-5-methyl-N-(quinolin-3-yl)benzamide
CID 52940665
2-bromo-3-methyl-N-(quinolin-3-yl)benzamide
CID 52946710

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one?
The IUPAC name of 3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one (CID 164511168) is 3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one.
What is the SMILES notation for 3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one?
The canonical SMILES for 3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one is Cc1ccc2cccnc2c1-n1c(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)c2ccccc2c1=O.
What is the InChIKey of 3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one?
The InChIKey is ZLNRVDURUAEMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Br2N2O/c1-19-8-9-21-5-4-18-34-28(21)29(19)35-30(22-12-16-24(33)17-13-22)27(20-10-14-23(32)15-11-20)25-6-2-3-7-26(25)31(35)36/h2-18H,1H3.
What are the key properties of 3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one?
3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one has a molecular weight of 596.32 g/mol, XLogP of 8.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one is sourced from PubChem (CID 164511168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).