1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one

C19H19BrFNO2 — CID 75442723

IUPAC1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCc3cc(Br)cc(F)c3C2)c1
InChIInChI=1S/C19H19BrFNO2/c1-24-16-4-2-3-13(9-16)5-6-19(23)22-8-7-14-10-15(20)11-18(21)17(14)12-22/h2-4,9-11H,5-8,12H2,1H3
InChIKeyPPZQZTRGTOBCAL-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.11
Rot. Bonds4

About 1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one

1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one (PubChem CID 75442723) has the molecular formula C19H19BrFNO2 and a molecular weight of 392.27 g/mol. Its IUPAC name is 1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
PubChem CID75442723
Molecular FormulaC19H19BrFNO2
Molecular Weight392.27 g/mol
Exact Mass391.06
IUPAC Name1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCc3cc(Br)cc(F)c3C2)c1
InChIInChI=1S/C19H19BrFNO2/c1-24-16-4-2-3-13(9-16)5-6-19(23)22-8-7-14-10-15(20)11-18(21)17(14)12-22/h2-4,9-11H,5-8,12H2,1H3
InChIKeyPPZQZTRGTOBCAL-UHFFFAOYSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 38446915
1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-one
CID 112536109
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methoxyphenyl)propan-1-one
CID 134051244
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110726101
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444
3-(3-methoxyphenyl)-1-(1,3-oxazinan-3-yl)propan-1-one
CID 110739650
1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone
CID 112533978
1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110412088

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one (CID 75442723) is 1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one is COc1cccc(CCC(=O)N2CCc3cc(Br)cc(F)c3C2)c1.
What is the InChIKey of 1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one?
The InChIKey is PPZQZTRGTOBCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO2/c1-24-16-4-2-3-13(9-16)5-6-19(23)22-8-7-14-10-15(20)11-18(21)17(14)12-22/h2-4,9-11H,5-8,12H2,1H3.
What are the key properties of 1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one?
1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one has a molecular weight of 392.27 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 75442723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).