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

C22H19FN4O2 — CID 71232823

IUPAC3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc([C@H](C)N)n(-c4cccc(F)c4)c(=O)c23)cn1
InChIInChI=1S/C22H19FN4O2/c1-13(24)19-9-14-5-3-8-18(15-11-25-22(29-2)26-12-15)20(14)21(28)27(19)17-7-4-6-16(23)10-17/h3-13H,24H2,1-2H3/t13-/m0/s1
InChIKeyNGWSVJVXAWMNOQ-ZDUSSCGKSA-N
MW390.42 g/mol
LogP3.62
Rot. Bonds4

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

3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one (PubChem CID 71232823) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one
PubChem CID71232823
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc([C@H](C)N)n(-c4cccc(F)c4)c(=O)c23)cn1
InChIInChI=1S/C22H19FN4O2/c1-13(24)19-9-14-5-3-8-18(15-11-25-22(29-2)26-12-15)20(14)21(28)27(19)17-7-4-6-16(23)10-17/h3-13H,24H2,1-2H3/t13-/m0/s1
InChIKeyNGWSVJVXAWMNOQ-ZDUSSCGKSA-N
XLogP3.62
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one (CID 71232823) is 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one is COc1ncc(-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-methoxypyrimidin-5-yl)isoquinolin-1-one?
The InChIKey is NGWSVJVXAWMNOQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-13(24)19-9-14-5-3-8-18(15-11-25-22(29-2)26-12-15)20(14)21(28)27(19)17-7-4-6-16(23)10-17/h3-13H,24H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one?
3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one has a molecular weight of 390.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one is sourced from PubChem (CID 71232823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).