3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one

C22H19FN4O — CID 71232843

IUPAC3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one
SMILESCc1ncc(-c2cccc3cc([C@H](C)N)n(-c4cccc(F)c4)c(=O)c23)cn1
InChIInChI=1S/C22H19FN4O/c1-13(24)20-9-15-5-3-8-19(16-11-25-14(2)26-12-16)21(15)22(28)27(20)18-7-4-6-17(23)10-18/h3-13H,24H2,1-2H3/t13-/m0/s1
InChIKeyUWPVXGGEXAXMIE-ZDUSSCGKSA-N
MW374.42 g/mol
LogP3.91
Rot. Bonds3

About 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one

3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one (PubChem CID 71232843) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one
PubChem CID71232843
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one
SMILESCc1ncc(-c2cccc3cc([C@H](C)N)n(-c4cccc(F)c4)c(=O)c23)cn1
InChIInChI=1S/C22H19FN4O/c1-13(24)20-9-15-5-3-8-19(16-11-25-14(2)26-12-16)21(15)22(28)27(20)18-7-4-6-17(23)10-18/h3-13H,24H2,1-2H3/t13-/m0/s1
InChIKeyUWPVXGGEXAXMIE-ZDUSSCGKSA-N
XLogP3.91
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one (CID 71232843) is 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one is Cc1ncc(-c2cccc3cc([C@H](C)N)n(-c4cccc(F)c4)c(=O)c23)cn1.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one?
The InChIKey is UWPVXGGEXAXMIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19FN4O/c1-13(24)20-9-15-5-3-8-19(16-11-25-14(2)26-12-16)21(15)22(28)27(20)18-7-4-6-17(23)10-18/h3-13H,24H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one?
3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one has a molecular weight of 374.42 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one is sourced from PubChem (CID 71232843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).