1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one

C20H22BrNO — CID 166198152

IUPAC1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
SMILESCc1cc(Br)cc2c1CN(C(=O)CC(C)c1ccccc1)CC2
InChIInChI=1S/C20H22BrNO/c1-14(16-6-4-3-5-7-16)11-20(23)22-9-8-17-12-18(21)10-15(2)19(17)13-22/h3-7,10,12,14H,8-9,11,13H2,1-2H3
InChIKeyCRWZXBWMOMYWEE-UHFFFAOYSA-N
MW372.31 g/mol
LogP4.84
Rot. Bonds3

About 1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one

1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one (PubChem CID 166198152) has the molecular formula C20H22BrNO and a molecular weight of 372.31 g/mol. Its IUPAC name is 1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
PubChem CID166198152
Molecular FormulaC20H22BrNO
Molecular Weight372.31 g/mol
Exact Mass371.09
IUPAC Name1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
SMILESCc1cc(Br)cc2c1CN(C(=O)CC(C)c1ccccc1)CC2
InChIInChI=1S/C20H22BrNO/c1-14(16-6-4-3-5-7-16)11-20(23)22-9-8-17-12-18(21)10-15(2)19(17)13-22/h3-7,10,12,14H,8-9,11,13H2,1-2H3
InChIKeyCRWZXBWMOMYWEE-UHFFFAOYSA-N
XLogP4.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one with MolForge

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Related Compounds

(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid
CID 120552663
N-hydroxy-4-(3-phenylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440186
4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022945
(3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 7921552
3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119401565
2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one
CID 134021523
1-(4-aminopiperidin-1-yl)-3-phenylbutan-1-one
CID 72638559
5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822744
2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110633044
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid
CID 41244365

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one?
The IUPAC name of 1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one (CID 166198152) is 1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one.
What is the SMILES notation for 1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one?
The canonical SMILES for 1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one is Cc1cc(Br)cc2c1CN(C(=O)CC(C)c1ccccc1)CC2.
What is the InChIKey of 1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one?
The InChIKey is CRWZXBWMOMYWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO/c1-14(16-6-4-3-5-7-16)11-20(23)22-9-8-17-12-18(21)10-15(2)19(17)13-22/h3-7,10,12,14H,8-9,11,13H2,1-2H3.
What are the key properties of 1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one?
1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one has a molecular weight of 372.31 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one is sourced from PubChem (CID 166198152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).