2-[7-(bromomethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one

C31H21BrN2O — CID 164511226

IUPAC2-[7-(bromomethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)c(-c2ccccc2)n1-c1c(CBr)ccc2cccnc12
InChIInChI=1S/C31H21BrN2O/c32-20-24-18-17-22-14-9-19-33-28(22)30(24)34-29(23-12-5-2-6-13-23)27(21-10-3-1-4-11-21)25-15-7-8-16-26(25)31(34)35/h1-19H,20H2
InChIKeyHRZISFSFRVLHPA-UHFFFAOYSA-N
MW517.43 g/mol
LogP7.77
Rot. Bonds4

About 2-[7-(bromomethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one

2-[7-(bromomethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one (PubChem CID 164511226) has the molecular formula C31H21BrN2O and a molecular weight of 517.43 g/mol. Its IUPAC name is 2-[7-(bromomethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one.

Molecular Properties

Compound Name2-[7-(bromomethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one
PubChem CID164511226
Molecular FormulaC31H21BrN2O
Molecular Weight517.43 g/mol
Exact Mass516.08
IUPAC Name2-[7-(bromomethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)c(-c2ccccc2)n1-c1c(CBr)ccc2cccnc12
InChIInChI=1S/C31H21BrN2O/c32-20-24-18-17-22-14-9-19-33-28(22)30(24)34-29(23-12-5-2-6-13-23)27(21-10-3-1-4-11-21)25-15-7-8-16-26(25)31(34)35/h1-19H,20H2
InChIKeyHRZISFSFRVLHPA-UHFFFAOYSA-N
XLogP7.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.43
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one
CID 164511196
2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one
CID 164511227
benzo[h]quinoline;naphthalene
CID 175017782
CID 87856781
CID 87856781
7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline
CID 134559539
2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 118885827
3-(4-chlorophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one
CID 164511180
2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460929
3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one
CID 164511182
2-(10-phenylanthracen-9-yl)benzo[h]quinoline
CID 59629573
5-(6-naphthalen-1-ylnaphthalen-2-yl)-10-phenylbenzo[g]quinoline
CID 59183100
8-[3-(10-phenylanthracen-9-yl)naphthalen-1-yl]quinoline
CID 146665542

Frequently Asked Questions

What is the IUPAC name of 2-[7-(bromomethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one?
The IUPAC name of 2-[7-(bromomethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one (CID 164511226) is 2-[7-(bromomethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one.
What is the SMILES notation for 2-[7-(bromomethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one?
The canonical SMILES for 2-[7-(bromomethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one is O=c1c2ccccc2c(-c2ccccc2)c(-c2ccccc2)n1-c1c(CBr)ccc2cccnc12.
What is the InChIKey of 2-[7-(bromomethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one?
The InChIKey is HRZISFSFRVLHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrN2O/c32-20-24-18-17-22-14-9-19-33-28(22)30(24)34-29(23-12-5-2-6-13-23)27(21-10-3-1-4-11-21)25-15-7-8-16-26(25)31(34)35/h1-19H,20H2.
What are the key properties of 2-[7-(bromomethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one?
2-[7-(bromomethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one has a molecular weight of 517.43 g/mol, XLogP of 7.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(bromomethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one is sourced from PubChem (CID 164511226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).