(4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C18H23N3O3 — CID 95154066

IUPAC(4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCOc1cccc(-c2noc(CN3CCO[C@H]4CCCC[C@@H]43)n2)c1
InChIInChI=1S/C18H23N3O3/c1-22-14-6-4-5-13(11-14)18-19-17(24-20-18)12-21-9-10-23-16-8-3-2-7-15(16)21/h4-6,11,15-16H,2-3,7-10,12H2,1H3/t15-,16-/m0/s1
InChIKeyLJHSMOGCVIWVPA-HOTGVXAUSA-N
MW329.40 g/mol
LogP2.89
Rot. Bonds4

About (4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 95154066) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID95154066
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCOc1cccc(-c2noc(CN3CCO[C@H]4CCCC[C@@H]43)n2)c1
InChIInChI=1S/C18H23N3O3/c1-22-14-6-4-5-13(11-14)18-19-17(24-20-18)12-21-9-10-23-16-8-3-2-7-15(16)21/h4-6,11,15-16H,2-3,7-10,12H2,1H3/t15-,16-/m0/s1
InChIKeyLJHSMOGCVIWVPA-HOTGVXAUSA-N
XLogP2.89
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Related Compounds

(2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 124688617
[1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
CID 111103293
5-(2-cyclopentylethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 8895516
3-(3-methoxyphenyl)-5-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 34728562
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483329
3-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 97006376
[1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methylpiperidin-2-yl]methanol
CID 110016891
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856027
5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46407018
(3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 87040166
3-(3-bromophenyl)-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42921594
5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 24573959

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 95154066) is (4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is COc1cccc(-c2noc(CN3CCO[C@H]4CCCC[C@@H]43)n2)c1.
What is the InChIKey of (4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is LJHSMOGCVIWVPA-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-22-14-6-4-5-13(11-14)18-19-17(24-20-18)12-21-9-10-23-16-8-3-2-7-15(16)21/h4-6,11,15-16H,2-3,7-10,12H2,1H3/t15-,16-/m0/s1.
What are the key properties of (4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 329.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 95154066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).