(3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone

C17H12BrNO2 — CID 114971003

IUPAC(3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone
SMILESCOc1ccc(C(=O)c2cccc3cnccc23)cc1Br
InChIInChI=1S/C17H12BrNO2/c1-21-16-6-5-11(9-15(16)18)17(20)14-4-2-3-12-10-19-8-7-13(12)14/h2-10H,1H3
InChIKeyDBQSJHFHBNXDOO-UHFFFAOYSA-N
MW342.19 g/mol
LogP4.24
Rot. Bonds3

About (3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone

(3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone (PubChem CID 114971003) has the molecular formula C17H12BrNO2 and a molecular weight of 342.19 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone
PubChem CID114971003
Molecular FormulaC17H12BrNO2
Molecular Weight342.19 g/mol
Exact Mass341.01
IUPAC Name(3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone
SMILESCOc1ccc(C(=O)c2cccc3cnccc23)cc1Br
InChIInChI=1S/C17H12BrNO2/c1-21-16-6-5-11(9-15(16)18)17(20)14-4-2-3-12-10-19-8-7-13(12)14/h2-10H,1H3
InChIKeyDBQSJHFHBNXDOO-UHFFFAOYSA-N
XLogP4.24
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

isoquinolin-5-yl-(2-methoxy-5-methylphenyl)methanone
CID 114970995
(3-bromo-4-methoxyphenyl)-(1H-pyrrolo[3,2-c]pyridin-3-yl)methanone
CID 102626761
1-benzothiophen-7-yl-(3-bromo-4-methoxyphenyl)methanone
CID 115791189
(4-aminophenyl)-isoquinolin-5-ylmethanone
CID 116548861
(2,4-dibromophenyl)-isoquinolin-5-ylmethanone
CID 107944438
(3-bromo-4-methoxyphenyl)-(2,3-difluorophenyl)methanone
CID 55101814
(3-bromo-4-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 43161767
(2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone
CID 107984477
(3-bromo-4-methoxyphenyl)-[2-(difluoromethoxy)phenyl]methanone
CID 43339860
(4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone
CID 116609974
(3-bromo-2-methoxyphenyl)-naphthalen-2-ylmethanone
CID 19432000
[6-methoxy-5-[2-methoxy-6-(naphthalene-1-carbonyl)naphthalen-1-yl]naphthalen-2-yl]-naphthalen-1-ylmethanone
CID 101460356

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone (CID 114971003) is (3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone is COc1ccc(C(=O)c2cccc3cnccc23)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone?
The InChIKey is DBQSJHFHBNXDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO2/c1-21-16-6-5-11(9-15(16)18)17(20)14-4-2-3-12-10-19-8-7-13(12)14/h2-10H,1H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone?
(3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone has a molecular weight of 342.19 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone is sourced from PubChem (CID 114971003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).