1-[7-fluoro-2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one

C27H21FN2OS — CID 53301471

IUPAC1-[7-fluoro-2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one
SMILESCC(=O)CC1c2cc(F)ccc2C=C(c2ccsc2)N1c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C27H21FN2OS/c1-18(31)13-27-25-15-23(28)7-4-20(25)14-26(22-10-12-32-17-22)30(27)24-8-5-19(6-9-24)21-3-2-11-29-16-21/h2-12,14-17,27H,13H2,1H3
InChIKeyOVUBBCNDZOLSKL-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.99
Rot. Bonds5

About 1-[7-fluoro-2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one

1-[7-fluoro-2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one (PubChem CID 53301471) has the molecular formula C27H21FN2OS and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-[7-fluoro-2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[7-fluoro-2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one
PubChem CID53301471
Molecular FormulaC27H21FN2OS
Molecular Weight440.54 g/mol
Exact Mass440.14
IUPAC Name1-[7-fluoro-2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one
SMILESCC(=O)CC1c2cc(F)ccc2C=C(c2ccsc2)N1c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C27H21FN2OS/c1-18(31)13-27-25-15-23(28)7-4-20(25)14-26(22-10-12-32-17-22)30(27)24-8-5-19(6-9-24)21-3-2-11-29-16-21/h2-12,14-17,27H,13H2,1H3
InChIKeyOVUBBCNDZOLSKL-UHFFFAOYSA-N
XLogP6.99
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-fluoro-2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one?
The IUPAC name of 1-[7-fluoro-2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one (CID 53301471) is 1-[7-fluoro-2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one.
What is the SMILES notation for 1-[7-fluoro-2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one?
The canonical SMILES for 1-[7-fluoro-2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one is CC(=O)CC1c2cc(F)ccc2C=C(c2ccsc2)N1c1ccc(-c2cccnc2)cc1.
What is the InChIKey of 1-[7-fluoro-2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one?
The InChIKey is OVUBBCNDZOLSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2OS/c1-18(31)13-27-25-15-23(28)7-4-20(25)14-26(22-10-12-32-17-22)30(27)24-8-5-19(6-9-24)21-3-2-11-29-16-21/h2-12,14-17,27H,13H2,1H3.
What are the key properties of 1-[7-fluoro-2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one?
1-[7-fluoro-2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one has a molecular weight of 440.54 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-fluoro-2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one is sourced from PubChem (CID 53301471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).