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

C27H26FNO3 — CID 127041136

IUPAC1-[7-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one
SMILESCOc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26FNO3/c1-17-4-10-22(11-5-17)29-25(19-7-12-23(32-3)13-8-19)14-20-6-9-21(28)15-24(20)26(29)16-27(31)18(2)30/h4-15,18,26,30H,16H2,1-3H3
InChIKeyONYNORWTJFXYGA-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.54
Rot. Bonds6

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

1-[7-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one (PubChem CID 127041136) has the molecular formula C27H26FNO3 and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-[7-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one.

Molecular Properties

Compound Name1-[7-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one
PubChem CID127041136
Molecular FormulaC27H26FNO3
Molecular Weight431.51 g/mol
Exact Mass431.19
IUPAC Name1-[7-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one
SMILESCOc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26FNO3/c1-17-4-10-22(11-5-17)29-25(19-7-12-23(32-3)13-8-19)14-20-6-9-21(28)15-24(20)26(29)16-27(31)18(2)30/h4-15,18,26,30H,16H2,1-3H3
InChIKeyONYNORWTJFXYGA-UHFFFAOYSA-N
XLogP5.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one
CID 127038794
1-[7-fluoro-2-[4-(4-hydroxybut-1-ynyl)phenyl]-3-(3-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one
CID 156602580
7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline
CID 127041461
2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one
CID 138973338
1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one
CID 53301447
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665981
(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 7408970
3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 2868511
3-acetyl-2-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 2889320
ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate
CID 14871160
methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate
CID 619977

Frequently Asked Questions

What is the IUPAC name of 1-[7-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one?
The IUPAC name of 1-[7-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one (CID 127041136) is 1-[7-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one.
What is the SMILES notation for 1-[7-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one?
The canonical SMILES for 1-[7-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one is COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[7-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one?
The InChIKey is ONYNORWTJFXYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO3/c1-17-4-10-22(11-5-17)29-25(19-7-12-23(32-3)13-8-19)14-20-6-9-21(28)15-24(20)26(29)16-27(31)18(2)30/h4-15,18,26,30H,16H2,1-3H3.
What are the key properties of 1-[7-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one?
1-[7-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one has a molecular weight of 431.51 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one is sourced from PubChem (CID 127041136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).