(4aR,8aR)-4-(2-phenyl-1,3-oxazole-4-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C18H19N3O3 — CID 97224510

IUPAC(4aR,8aR)-4-(2-phenyl-1,3-oxazole-4-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(C(=O)c2coc(-c3ccccc3)n2)[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C18H19N3O3/c22-16-10-21(15-9-5-4-8-13(15)19-16)18(23)14-11-24-17(20-14)12-6-2-1-3-7-12/h1-3,6-7,11,13,15H,4-5,8-10H2,(H,19,22)/t13-,15-/m1/s1
InChIKeyDIVYMURZBMXMEB-UKRRQHHQSA-N
MW325.37 g/mol
LogP2.22
Rot. Bonds2

About (4aR,8aR)-4-(2-phenyl-1,3-oxazole-4-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(4aR,8aR)-4-(2-phenyl-1,3-oxazole-4-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 97224510) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (4aR,8aR)-4-(2-phenyl-1,3-oxazole-4-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aR,8aR)-4-(2-phenyl-1,3-oxazole-4-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID97224510
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(4aR,8aR)-4-(2-phenyl-1,3-oxazole-4-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(C(=O)c2coc(-c3ccccc3)n2)[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C18H19N3O3/c22-16-10-21(15-9-5-4-8-13(15)19-16)18(23)14-11-24-17(20-14)12-6-2-1-3-7-12/h1-3,6-7,11,13,15H,4-5,8-10H2,(H,19,22)/t13-,15-/m1/s1
InChIKeyDIVYMURZBMXMEB-UKRRQHHQSA-N
XLogP2.22
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 97078533
5-(3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl)furan-3-carboxylic acid
CID 120549731
3,6-bis(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-2-one
CID 77456520
5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid
CID 125120150
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 120659449
(4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 100645424
(4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 99841195
1-(2-phenyl-1,3-oxazole-4-carbonyl)piperidine-4-carboxamide
CID 119137409
(2S,4R)-4-fluoro-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide
CID 120965545
[3-(methylamino)piperidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone;hydrochloride
CID 119493804
(2-phenyl-1,3-oxazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996015
[4-(1-aminoethyl)piperidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone;hydrochloride
CID 119520922

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4-(2-phenyl-1,3-oxazole-4-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aR,8aR)-4-(2-phenyl-1,3-oxazole-4-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 97224510) is (4aR,8aR)-4-(2-phenyl-1,3-oxazole-4-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aR,8aR)-4-(2-phenyl-1,3-oxazole-4-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aR,8aR)-4-(2-phenyl-1,3-oxazole-4-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is O=C1CN(C(=O)c2coc(-c3ccccc3)n2)[C@@H]2CCCC[C@H]2N1.
What is the InChIKey of (4aR,8aR)-4-(2-phenyl-1,3-oxazole-4-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is DIVYMURZBMXMEB-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-16-10-21(15-9-5-4-8-13(15)19-16)18(23)14-11-24-17(20-14)12-6-2-1-3-7-12/h1-3,6-7,11,13,15H,4-5,8-10H2,(H,19,22)/t13-,15-/m1/s1.
What are the key properties of (4aR,8aR)-4-(2-phenyl-1,3-oxazole-4-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aR,8aR)-4-(2-phenyl-1,3-oxazole-4-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 325.37 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4-(2-phenyl-1,3-oxazole-4-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 97224510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).