1-[7-fluoro-2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one

C27H22FN3O2S — CID 53301469

IUPAC1-[7-fluoro-2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one
SMILESCOc1ncc(-c2ccc(N3C(c4ccsc4)=Cc4ccc(F)cc4C3CC(C)=O)cc2)cn1
InChIInChI=1S/C27H22FN3O2S/c1-17(32)11-26-24-13-22(28)6-3-19(24)12-25(20-9-10-34-16-20)31(26)23-7-4-18(5-8-23)21-14-29-27(33-2)30-15-21/h3-10,12-16,26H,11H2,1-2H3
InChIKeyKGPFUORHBMOJBO-UHFFFAOYSA-N
MW471.56 g/mol
LogP6.39
Rot. Bonds6

About 1-[7-fluoro-2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one

1-[7-fluoro-2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one (PubChem CID 53301469) has the molecular formula C27H22FN3O2S and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[7-fluoro-2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[7-fluoro-2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one
PubChem CID53301469
Molecular FormulaC27H22FN3O2S
Molecular Weight471.56 g/mol
Exact Mass471.14
IUPAC Name1-[7-fluoro-2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one
SMILESCOc1ncc(-c2ccc(N3C(c4ccsc4)=Cc4ccc(F)cc4C3CC(C)=O)cc2)cn1
InChIInChI=1S/C27H22FN3O2S/c1-17(32)11-26-24-13-22(28)6-3-19(24)12-25(20-9-10-34-16-20)31(26)23-7-4-18(5-8-23)21-14-29-27(33-2)30-15-21/h3-10,12-16,26H,11H2,1-2H3
InChIKeyKGPFUORHBMOJBO-UHFFFAOYSA-N
XLogP6.39
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-fluoro-2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one?
The IUPAC name of 1-[7-fluoro-2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one (CID 53301469) is 1-[7-fluoro-2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one.
What is the SMILES notation for 1-[7-fluoro-2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one?
The canonical SMILES for 1-[7-fluoro-2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one is COc1ncc(-c2ccc(N3C(c4ccsc4)=Cc4ccc(F)cc4C3CC(C)=O)cc2)cn1.
What is the InChIKey of 1-[7-fluoro-2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one?
The InChIKey is KGPFUORHBMOJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2S/c1-17(32)11-26-24-13-22(28)6-3-19(24)12-25(20-9-10-34-16-20)31(26)23-7-4-18(5-8-23)21-14-29-27(33-2)30-15-21/h3-10,12-16,26H,11H2,1-2H3.
What are the key properties of 1-[7-fluoro-2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one?
1-[7-fluoro-2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one has a molecular weight of 471.56 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-fluoro-2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one is sourced from PubChem (CID 53301469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).