3-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]-3H-1,6-naphthyridin-2-one

C17H13N3O2 — CID 172637312

IUPAC3-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]-3H-1,6-naphthyridin-2-one
SMILESO=C1NCc2ccc(CC3C=c4cnccc4=NC3=O)cc21
InChIInChI=1S/C17H13N3O2/c21-16-12(7-13-8-18-4-3-15(13)20-16)5-10-1-2-11-9-19-17(22)14(11)6-10/h1-4,6-8,12H,5,9H2,(H,19,22)
InChIKeyQRFINYAJXJGYIU-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.12
Rot. Bonds2

About 3-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]-3H-1,6-naphthyridin-2-one

3-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]-3H-1,6-naphthyridin-2-one (PubChem CID 172637312) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]-3H-1,6-naphthyridin-2-one
PubChem CID172637312
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name3-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]-3H-1,6-naphthyridin-2-one
SMILESO=C1NCc2ccc(CC3C=c4cnccc4=NC3=O)cc21
InChIInChI=1S/C17H13N3O2/c21-16-12(7-13-8-18-4-3-15(13)20-16)5-10-1-2-11-9-19-17(22)14(11)6-10/h1-4,6-8,12H,5,9H2,(H,19,22)
InChIKeyQRFINYAJXJGYIU-UHFFFAOYSA-N
XLogP0.12
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]-3H-1,6-naphthyridin-2-one?
The IUPAC name of 3-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]-3H-1,6-naphthyridin-2-one (CID 172637312) is 3-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]-3H-1,6-naphthyridin-2-one?
The canonical SMILES for 3-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]-3H-1,6-naphthyridin-2-one is O=C1NCc2ccc(CC3C=c4cnccc4=NC3=O)cc21.
What is the InChIKey of 3-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]-3H-1,6-naphthyridin-2-one?
The InChIKey is QRFINYAJXJGYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c21-16-12(7-13-8-18-4-3-15(13)20-16)5-10-1-2-11-9-19-17(22)14(11)6-10/h1-4,6-8,12H,5,9H2,(H,19,22).
What are the key properties of 3-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]-3H-1,6-naphthyridin-2-one?
3-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]-3H-1,6-naphthyridin-2-one has a molecular weight of 291.31 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 172637312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).