1-[7-fluoro-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one

C28H22FN3OS — CID 53301472

IUPAC1-[7-fluoro-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one
SMILESCC(=O)CC1c2cc(F)ccc2C=C(c2ccsc2)N1c1ccc(C#Cc2cncn2C)cc1
InChIInChI=1S/C28H22FN3OS/c1-19(33)13-28-26-15-23(29)7-6-21(26)14-27(22-11-12-34-17-22)32(28)24-8-3-20(4-9-24)5-10-25-16-30-18-31(25)2/h3-4,6-9,11-12,14-18,28H,13H2,1-2H3
InChIKeyFVSUJJIJTTUSIH-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.06
Rot. Bonds4

About 1-[7-fluoro-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one

1-[7-fluoro-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one (PubChem CID 53301472) has the molecular formula C28H22FN3OS and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[7-fluoro-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[7-fluoro-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one
PubChem CID53301472
Molecular FormulaC28H22FN3OS
Molecular Weight467.57 g/mol
Exact Mass467.15
IUPAC Name1-[7-fluoro-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one
SMILESCC(=O)CC1c2cc(F)ccc2C=C(c2ccsc2)N1c1ccc(C#Cc2cncn2C)cc1
InChIInChI=1S/C28H22FN3OS/c1-19(33)13-28-26-15-23(29)7-6-21(26)14-27(22-11-12-34-17-22)32(28)24-8-3-20(4-9-24)5-10-25-16-30-18-31(25)2/h3-4,6-9,11-12,14-18,28H,13H2,1-2H3
InChIKeyFVSUJJIJTTUSIH-UHFFFAOYSA-N
XLogP6.06
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-fluoro-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one?
The IUPAC name of 1-[7-fluoro-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one (CID 53301472) is 1-[7-fluoro-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one.
What is the SMILES notation for 1-[7-fluoro-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one?
The canonical SMILES for 1-[7-fluoro-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one is CC(=O)CC1c2cc(F)ccc2C=C(c2ccsc2)N1c1ccc(C#Cc2cncn2C)cc1.
What is the InChIKey of 1-[7-fluoro-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one?
The InChIKey is FVSUJJIJTTUSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3OS/c1-19(33)13-28-26-15-23(29)7-6-21(26)14-27(22-11-12-34-17-22)32(28)24-8-3-20(4-9-24)5-10-25-16-30-18-31(25)2/h3-4,6-9,11-12,14-18,28H,13H2,1-2H3.
What are the key properties of 1-[7-fluoro-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one?
1-[7-fluoro-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one has a molecular weight of 467.57 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-fluoro-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one is sourced from PubChem (CID 53301472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).