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

C26H23ClFNO3 — CID 127041449

IUPAC1-[2-(4-chlorophenyl)-7-fluoro-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one
SMILESCOc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClFNO3/c1-16(30)26(31)15-25-23-14-20(28)8-3-18(23)13-24(17-4-11-22(32-2)12-5-17)29(25)21-9-6-19(27)7-10-21/h3-14,16,25,30H,15H2,1-2H3
InChIKeyKQZOLAYKJPSVKV-UHFFFAOYSA-N
MW451.93 g/mol
LogP5.89
Rot. Bonds6

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

1-[2-(4-chlorophenyl)-7-fluoro-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one (PubChem CID 127041449) has the molecular formula C26H23ClFNO3 and a molecular weight of 451.93 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-7-fluoro-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-7-fluoro-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one
PubChem CID127041449
Molecular FormulaC26H23ClFNO3
Molecular Weight451.93 g/mol
Exact Mass451.14
IUPAC Name1-[2-(4-chlorophenyl)-7-fluoro-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one
SMILESCOc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClFNO3/c1-16(30)26(31)15-25-23-14-20(28)8-3-18(23)13-24(17-4-11-22(32-2)12-5-17)29(25)21-9-6-19(27)7-10-21/h3-14,16,25,30H,15H2,1-2H3
InChIKeyKQZOLAYKJPSVKV-UHFFFAOYSA-N
XLogP5.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.93
LogP ≤ 55.89
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-[7-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one
CID 127041136
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
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6751994
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1372137
1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 40732470
(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride
CID 15459112
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
3-acetyl-2-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 2889320
(2S,3S)-N-(2,5-difluorophenyl)-1,2-bis(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 26360728
2-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3144804

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-7-fluoro-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one?
The IUPAC name of 1-[2-(4-chlorophenyl)-7-fluoro-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one (CID 127041449) is 1-[2-(4-chlorophenyl)-7-fluoro-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-7-fluoro-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one?
The canonical SMILES for 1-[2-(4-chlorophenyl)-7-fluoro-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one is COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-7-fluoro-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one?
The InChIKey is KQZOLAYKJPSVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFNO3/c1-16(30)26(31)15-25-23-14-20(28)8-3-18(23)13-24(17-4-11-22(32-2)12-5-17)29(25)21-9-6-19(27)7-10-21/h3-14,16,25,30H,15H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-7-fluoro-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one?
1-[2-(4-chlorophenyl)-7-fluoro-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one has a molecular weight of 451.93 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-7-fluoro-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one is sourced from PubChem (CID 127041449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).