3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C19H20FNO2 — CID 110726101

IUPAC3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCOc1ccc2c(c1)CCN(C(=O)CCc1ccc(F)cc1)C2
InChIInChI=1S/C19H20FNO2/c1-23-18-8-5-16-13-21(11-10-15(16)12-18)19(22)9-4-14-2-6-17(20)7-3-14/h2-3,5-8,12H,4,9-11,13H2,1H3
InChIKeyDDNQJVIIHNCFTQ-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.35
Rot. Bonds4

About 3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 110726101) has the molecular formula C19H20FNO2 and a molecular weight of 313.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID110726101
Molecular FormulaC19H20FNO2
Molecular Weight313.37 g/mol
Exact Mass313.15
IUPAC Name3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCOc1ccc2c(c1)CCN(C(=O)CCc1ccc(F)cc1)C2
InChIInChI=1S/C19H20FNO2/c1-23-18-8-5-16-13-21(11-10-15(16)12-18)19(22)9-4-14-2-6-17(20)7-3-14/h2-3,5-8,12H,4,9-11,13H2,1H3
InChIKeyDDNQJVIIHNCFTQ-UHFFFAOYSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110632520
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
2-(2-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110726106
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 38446915
3-(4-methoxyphenyl)-1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)propan-1-one
CID 112535781
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611368
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one
CID 131896896
(3-fluorophenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726071
1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 75442723
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90589590
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 110611236

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 110726101) is 3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is COc1ccc2c(c1)CCN(C(=O)CCc1ccc(F)cc1)C2.
What is the InChIKey of 3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is DDNQJVIIHNCFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2/c1-23-18-8-5-16-13-21(11-10-15(16)12-18)19(22)9-4-14-2-6-17(20)7-3-14/h2-3,5-8,12H,4,9-11,13H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 313.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 110726101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).