4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one

C18H21N3O4 — CID 94799599

IUPAC4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=C(Cn1c(-c2ccccc2)noc1=O)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H21N3O4/c22-16(20-10-11-24-15-9-5-4-8-14(15)20)12-21-17(19-25-18(21)23)13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15-/m0/s1
InChIKeyWJYKVSBCLUYUTM-GJZGRUSLSA-N
MW343.38 g/mol
LogP1.67
Rot. Bonds3

About 4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 94799599) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID94799599
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=C(Cn1c(-c2ccccc2)noc1=O)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H21N3O4/c22-16(20-10-11-24-15-9-5-4-8-14(15)20)12-21-17(19-25-18(21)23)13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15-/m0/s1
InChIKeyWJYKVSBCLUYUTM-GJZGRUSLSA-N
XLogP1.67
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

4-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 49152872
2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 95573610
2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one
CID 124739149
1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]quinoxalin-2-one
CID 56819209
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one
CID 110633932
4-(oxolan-3-ylmethyl)-3-phenyl-1,2,4-oxadiazol-5-one
CID 75368885
N-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]benzamide
CID 94823341
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-5-phenylpentane-1,5-dione
CID 135103785
N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]benzamide
CID 51094939
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 71893125
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one
CID 110312366
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one
CID 3228083

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 94799599) is 4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one is O=C(Cn1c(-c2ccccc2)noc1=O)N1CCO[C@H]2CCCC[C@@H]21.
What is the InChIKey of 4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is WJYKVSBCLUYUTM-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H21N3O4/c22-16(20-10-11-24-15-9-5-4-8-14(15)20)12-21-17(19-25-18(21)23)13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15-/m0/s1.
What are the key properties of 4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 343.38 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 94799599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).