3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one

C20H17FN2O3 — CID 141261686

IUPAC3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one
SMILESO=C1NC(CO)C[C@H]1c1ccc2cc(-c3ccccc3F)[nH]c(=O)c2c1
InChIInChI=1S/C20H17FN2O3/c21-17-4-2-1-3-14(17)18-8-12-6-5-11(7-15(12)20(26)23-18)16-9-13(10-24)22-19(16)25/h1-8,13,16,24H,9-10H2,(H,22,25)(H,23,26)/t13?,16-/m0/s1
InChIKeyPYSVFWYTABMAEF-VYIIXAMBSA-N
MW352.37 g/mol
LogP2.30
Rot. Bonds3

About 3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one

3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one (PubChem CID 141261686) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one
PubChem CID141261686
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one
SMILESO=C1NC(CO)C[C@H]1c1ccc2cc(-c3ccccc3F)[nH]c(=O)c2c1
InChIInChI=1S/C20H17FN2O3/c21-17-4-2-1-3-14(17)18-8-12-6-5-11(7-15(12)20(26)23-18)16-9-13(10-24)22-19(16)25/h1-8,13,16,24H,9-10H2,(H,22,25)(H,23,26)/t13?,16-/m0/s1
InChIKeyPYSVFWYTABMAEF-VYIIXAMBSA-N
XLogP2.30
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one?
The IUPAC name of 3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one (CID 141261686) is 3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one is O=C1NC(CO)C[C@H]1c1ccc2cc(-c3ccccc3F)[nH]c(=O)c2c1.
What is the InChIKey of 3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one?
The InChIKey is PYSVFWYTABMAEF-VYIIXAMBSA-N. The full InChI is InChI=1S/C20H17FN2O3/c21-17-4-2-1-3-14(17)18-8-12-6-5-11(7-15(12)20(26)23-18)16-9-13(10-24)22-19(16)25/h1-8,13,16,24H,9-10H2,(H,22,25)(H,23,26)/t13?,16-/m0/s1.
What are the key properties of 3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one?
3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one has a molecular weight of 352.37 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 141261686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).