1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one

C25H21F2NO2 — CID 127038794

IUPAC1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one
SMILESCOc1ccc(C2=Cc3ccc(F)cc3C(CC(C)=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H21F2NO2/c1-16(29)13-25-23-15-20(27)6-3-18(23)14-24(17-4-11-22(30-2)12-5-17)28(25)21-9-7-19(26)8-10-21/h3-12,14-15,25H,13H2,1-2H3
InChIKeyPNXWGAKEFPIVDK-UHFFFAOYSA-N
MW405.44 g/mol
LogP6.01
Rot. Bonds5

About 1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one

1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one (PubChem CID 127038794) has the molecular formula C25H21F2NO2 and a molecular weight of 405.44 g/mol. Its IUPAC name is 1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one
PubChem CID127038794
Molecular FormulaC25H21F2NO2
Molecular Weight405.44 g/mol
Exact Mass405.15
IUPAC Name1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one
SMILESCOc1ccc(C2=Cc3ccc(F)cc3C(CC(C)=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H21F2NO2/c1-16(29)13-25-23-15-20(27)6-3-18(23)14-24(17-4-11-22(30-2)12-5-17)28(25)21-9-7-19(26)8-10-21/h3-12,14-15,25H,13H2,1-2H3
InChIKeyPNXWGAKEFPIVDK-UHFFFAOYSA-N
XLogP6.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)-7-fluoro-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one
CID 127041449
1-[7-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one
CID 127041136
1-[7-fluoro-2-[4-(4-hydroxybut-1-ynyl)phenyl]-3-(3-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one
CID 156602580
1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one
CID 53301447
7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline
CID 127041461
3-acetyl-2-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 2889320
1-[5-(4-fluorophenyl)-4-(4-methoxyphenyl)thiophen-2-yl]ethanone
CID 23372664
1-[2-(4-fluorophenyl)-5-methoxyphenyl]ethanone
CID 175647071
1-[2-(4-fluorophenyl)-4-methoxyphenyl]propan-1-one
CID 174581854
[(3S)-8-fluoro-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-oxo-3H-pyrrolo[3,4-c]quinolin-3-yl] acetate
CID 139187349
1-[(3S)-5-fluoro-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 25011243
3-acetyl-2-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 2891205

Frequently Asked Questions

What is the IUPAC name of 1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one?
The IUPAC name of 1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one (CID 127038794) is 1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one.
What is the SMILES notation for 1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one?
The canonical SMILES for 1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one is COc1ccc(C2=Cc3ccc(F)cc3C(CC(C)=O)N2c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one?
The InChIKey is PNXWGAKEFPIVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO2/c1-16(29)13-25-23-15-20(27)6-3-18(23)14-24(17-4-11-22(30-2)12-5-17)28(25)21-9-7-19(26)8-10-21/h3-12,14-15,25H,13H2,1-2H3.
What are the key properties of 1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one?
1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one has a molecular weight of 405.44 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one is sourced from PubChem (CID 127038794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).