1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one

C21H24FNO3 — CID 110298798

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(C)Cc1ccccc1F)CC2
InChIInChI=1S/C21H24FNO3/c1-14(10-16-6-4-5-7-18(16)22)21(24)23-9-8-15-11-19(25-2)20(26-3)12-17(15)13-23/h4-7,11-12,14H,8-10,13H2,1-3H3
InChIKeyNXDQGHNLRACMCL-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.61
Rot. Bonds5

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one (PubChem CID 110298798) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one
PubChem CID110298798
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(C)Cc1ccccc1F)CC2
InChIInChI=1S/C21H24FNO3/c1-14(10-16-6-4-5-7-18(16)22)21(24)23-9-8-15-11-19(25-2)20(26-3)12-17(15)13-23/h4-7,11-12,14H,8-10,13H2,1-3H3
InChIKeyNXDQGHNLRACMCL-UHFFFAOYSA-N
XLogP3.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one with MolForge

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Related Compounds

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide
CID 108985198
methyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 110352236
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone
CID 25367921
N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 22599915
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 43649394
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 26887267
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone
CID 109005439
2-(2-chlorophenyl)sulfanyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 55525651
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one
CID 162997289

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one (CID 110298798) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one is COc1cc2c(cc1OC)CN(C(=O)C(C)Cc1ccccc1F)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one?
The InChIKey is NXDQGHNLRACMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-14(10-16-6-4-5-7-18(16)22)21(24)23-9-8-15-11-19(25-2)20(26-3)12-17(15)13-23/h4-7,11-12,14H,8-10,13H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one has a molecular weight of 357.43 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 110298798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).