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

C16H27N3O3 — CID 97242711

IUPAC(4aS,6R,8aS)-6-methoxy-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCO[C@@H]1CC[C@@H]2OCCN(Cc3nc(CC(C)C)no3)[C@H]2C1
InChIInChI=1S/C16H27N3O3/c1-11(2)8-15-17-16(22-18-15)10-19-6-7-21-14-5-4-12(20-3)9-13(14)19/h11-14H,4-10H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyZVKHKHCQRRNFLC-RDBSUJKOSA-N
MW309.41 g/mol
LogP2.04
Rot. Bonds5

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

(4aS,6R,8aS)-6-methoxy-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 97242711) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is (4aS,6R,8aS)-6-methoxy-4-[[3-(2-methylpropyl)-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,6R,8aS)-6-methoxy-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID97242711
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name(4aS,6R,8aS)-6-methoxy-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCO[C@@H]1CC[C@@H]2OCCN(Cc3nc(CC(C)C)no3)[C@H]2C1
InChIInChI=1S/C16H27N3O3/c1-11(2)8-15-17-16(22-18-15)10-19-6-7-21-14-5-4-12(20-3)9-13(14)19/h11-14H,4-10H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyZVKHKHCQRRNFLC-RDBSUJKOSA-N
XLogP2.04
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,6R,8aS)-6-methoxy-4-[[3-(2-methylpropyl)-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

[4-methoxy-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]methanamine
CID 115963664
[(4aS,6R,7aS)-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 172896821
methyl 2-[4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]morpholin-2-yl]acetate
CID 79827344
4-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 114426404
5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine
CID 120901836
5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 86952046
(4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 124775370
N-[[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119928186
5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid
CID 62056331
[5-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]morpholin-2-yl]methanol
CID 114286892
ethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate
CID 103105148
1-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]morpholin-2-yl]ethanamine
CID 81491345

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,8aS)-6-methoxy-4-[[3-(2-methylpropyl)-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,6R,8aS)-6-methoxy-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 97242711) is (4aS,6R,8aS)-6-methoxy-4-[[3-(2-methylpropyl)-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,6R,8aS)-6-methoxy-4-[[3-(2-methylpropyl)-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,6R,8aS)-6-methoxy-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is CO[C@@H]1CC[C@@H]2OCCN(Cc3nc(CC(C)C)no3)[C@H]2C1.
What is the InChIKey of (4aS,6R,8aS)-6-methoxy-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is ZVKHKHCQRRNFLC-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-11(2)8-15-17-16(22-18-15)10-19-6-7-21-14-5-4-12(20-3)9-13(14)19/h11-14H,4-10H2,1-3H3/t12-,13+,14+/m1/s1.
What are the key properties of (4aS,6R,8aS)-6-methoxy-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aS,6R,8aS)-6-methoxy-4-[[3-(2-methylpropyl)-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 309.41 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,8aS)-6-methoxy-4-[[3-(2-methylpropyl)-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 97242711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).