1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one

C22H25BrFNO3 — CID 3914873

IUPAC1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
SMILESCOc1cc2c(cc1OC)C(c1cc(Br)ccc1F)N(C(=O)CC(C)C)CC2
InChIInChI=1S/C22H25BrFNO3/c1-13(2)9-21(26)25-8-7-14-10-19(27-3)20(28-4)12-16(14)22(25)17-11-15(23)5-6-18(17)24/h5-6,10-13,22H,7-9H2,1-4H3
InChIKeyCTVYKJDUDDRTPJ-UHFFFAOYSA-N
MW450.35 g/mol
LogP5.13
Rot. Bonds5

About 1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one

1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one (PubChem CID 3914873) has the molecular formula C22H25BrFNO3 and a molecular weight of 450.35 g/mol. Its IUPAC name is 1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
PubChem CID3914873
Molecular FormulaC22H25BrFNO3
Molecular Weight450.35 g/mol
Exact Mass449.10
IUPAC Name1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
SMILESCOc1cc2c(cc1OC)C(c1cc(Br)ccc1F)N(C(=O)CC(C)C)CC2
InChIInChI=1S/C22H25BrFNO3/c1-13(2)9-21(26)25-8-7-14-10-19(27-3)20(28-4)12-16(14)22(25)17-11-15(23)5-6-18(17)24/h5-6,10-13,22H,7-9H2,1-4H3
InChIKeyCTVYKJDUDDRTPJ-UHFFFAOYSA-N
XLogP5.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631
1-[1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10916136
1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 5184794
3-amino-1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 143572515
(3S)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92761406
(3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92762353
1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 3113915
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11847566
1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 92761758
4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol
CID 609741
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155551693

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one (CID 3914873) is 1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one is COc1cc2c(cc1OC)C(c1cc(Br)ccc1F)N(C(=O)CC(C)C)CC2.
What is the InChIKey of 1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one?
The InChIKey is CTVYKJDUDDRTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFNO3/c1-13(2)9-21(26)25-8-7-14-10-19(27-3)20(28-4)12-16(14)22(25)17-11-15(23)5-6-18(17)24/h5-6,10-13,22H,7-9H2,1-4H3.
What are the key properties of 1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one?
1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one has a molecular weight of 450.35 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 3914873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).