3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one

C22H19N3O3 — CID 169411144

IUPAC3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(CC(=O)N2CCc3oc(-c4ccccc4)nc3C2)c2ccccc21
InChIInChI=1S/C22H19N3O3/c26-20(12-17-15-8-4-5-9-16(15)21(27)23-17)25-11-10-19-18(13-25)24-22(28-19)14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H,23,27)
InChIKeyRNJVTFJHIKSEGL-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.10
Rot. Bonds3

About 3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one

3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one (PubChem CID 169411144) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one
PubChem CID169411144
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(CC(=O)N2CCc3oc(-c4ccccc4)nc3C2)c2ccccc21
InChIInChI=1S/C22H19N3O3/c26-20(12-17-15-8-4-5-9-16(15)21(27)23-17)25-11-10-19-18(13-25)24-22(28-19)14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H,23,27)
InChIKeyRNJVTFJHIKSEGL-UHFFFAOYSA-N
XLogP3.10
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-oxo-2-(3-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one
CID 45245107
(5S)-5-[3-oxo-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propyl]imidazolidine-2,4-dione
CID 170509553
4-ethyl-3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one
CID 169412893
2-(cyclopropylamino)-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethanone
CID 170504582
(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(2-pyrrolidin-3-ylphenyl)methanone
CID 170511489
5-amino-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)pentan-1-one;hydrochloride
CID 171710804
3-methylsulfonyl-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 170502048
oxolan-2-yl-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 169413850
6-methyl-4-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1H-pyridin-2-one
CID 170508120
1-methyl-5-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)piperidin-2-one
CID 169419842
(5-cyclopropyl-1H-pyrazol-3-yl)-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170502326
1,2-dimethyl-6-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)pyridin-4-one
CID 170512533

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one (CID 169411144) is 3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one is O=C1NC(CC(=O)N2CCc3oc(-c4ccccc4)nc3C2)c2ccccc21.
What is the InChIKey of 3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is RNJVTFJHIKSEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c26-20(12-17-15-8-4-5-9-16(15)21(27)23-17)25-11-10-19-18(13-25)24-22(28-19)14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H,23,27).
What are the key properties of 3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one?
3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 373.41 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 169411144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).