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

C29H26FNO3 — CID 156602580

IUPAC1-[7-fluoro-2-[4-(4-hydroxybut-1-ynyl)phenyl]-3-(3-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one
SMILESCOc1cccc(C2=Cc3ccc(F)cc3C(CC(C)=O)N2c2ccc(C#CCCO)cc2)c1
InChIInChI=1S/C29H26FNO3/c1-20(33)16-29-27-19-24(30)12-11-22(27)18-28(23-7-5-8-26(17-23)34-2)31(29)25-13-9-21(10-14-25)6-3-4-15-32/h5,7-14,17-19,29,32H,4,15-16H2,1-2H3
InChIKeyYMUDWFTWZHHDLL-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.61
Rot. Bonds6

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

1-[7-fluoro-2-[4-(4-hydroxybut-1-ynyl)phenyl]-3-(3-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one (PubChem CID 156602580) has the molecular formula C29H26FNO3 and a molecular weight of 455.53 g/mol. Its IUPAC name is 1-[7-fluoro-2-[4-(4-hydroxybut-1-ynyl)phenyl]-3-(3-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[7-fluoro-2-[4-(4-hydroxybut-1-ynyl)phenyl]-3-(3-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one
PubChem CID156602580
Molecular FormulaC29H26FNO3
Molecular Weight455.53 g/mol
Exact Mass455.19
IUPAC Name1-[7-fluoro-2-[4-(4-hydroxybut-1-ynyl)phenyl]-3-(3-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one
SMILESCOc1cccc(C2=Cc3ccc(F)cc3C(CC(C)=O)N2c2ccc(C#CCCO)cc2)c1
InChIInChI=1S/C29H26FNO3/c1-20(33)16-29-27-19-24(30)12-11-22(27)18-28(23-7-5-8-26(17-23)34-2)31(29)25-13-9-21(10-14-25)6-3-4-15-32/h5,7-14,17-19,29,32H,4,15-16H2,1-2H3
InChIKeyYMUDWFTWZHHDLL-UHFFFAOYSA-N
XLogP5.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one
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1-[2-(4-chlorophenyl)-7-fluoro-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one
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CID 127041136
7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline
CID 127041461
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CID 54995677
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CID 175686725
5-(3-methoxyphenyl)pent-4-yn-1-ol
CID 112554273
N-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 90549575
5-(3-methoxyphenyl)pent-4-ynoic acid
CID 83700907
1-[(3S)-5-fluoro-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 25011243
(5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 1-[7-fluoro-2-[4-(4-hydroxybut-1-ynyl)phenyl]-3-(3-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one?
The IUPAC name of 1-[7-fluoro-2-[4-(4-hydroxybut-1-ynyl)phenyl]-3-(3-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one (CID 156602580) is 1-[7-fluoro-2-[4-(4-hydroxybut-1-ynyl)phenyl]-3-(3-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one.
What is the SMILES notation for 1-[7-fluoro-2-[4-(4-hydroxybut-1-ynyl)phenyl]-3-(3-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one?
The canonical SMILES for 1-[7-fluoro-2-[4-(4-hydroxybut-1-ynyl)phenyl]-3-(3-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one is COc1cccc(C2=Cc3ccc(F)cc3C(CC(C)=O)N2c2ccc(C#CCCO)cc2)c1.
What is the InChIKey of 1-[7-fluoro-2-[4-(4-hydroxybut-1-ynyl)phenyl]-3-(3-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one?
The InChIKey is YMUDWFTWZHHDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO3/c1-20(33)16-29-27-19-24(30)12-11-22(27)18-28(23-7-5-8-26(17-23)34-2)31(29)25-13-9-21(10-14-25)6-3-4-15-32/h5,7-14,17-19,29,32H,4,15-16H2,1-2H3.
What are the key properties of 1-[7-fluoro-2-[4-(4-hydroxybut-1-ynyl)phenyl]-3-(3-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one?
1-[7-fluoro-2-[4-(4-hydroxybut-1-ynyl)phenyl]-3-(3-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one has a molecular weight of 455.53 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-fluoro-2-[4-(4-hydroxybut-1-ynyl)phenyl]-3-(3-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one is sourced from PubChem (CID 156602580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).