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

C16H27N5O2 — CID 124885083

IUPAC(4aS,8aS)-4-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESC1CC[C@H]2[C@H](C1)OCCN2Cc1nnnn1CC1CCOCC1
InChIInChI=1S/C16H27N5O2/c1-2-4-15-14(3-1)20(7-10-23-15)12-16-17-18-19-21(16)11-13-5-8-22-9-6-13/h13-15H,1-12H2/t14-,15-/m0/s1
InChIKeyVTRKOWXLRCEUGU-GJZGRUSLSA-N
MW321.43 g/mol
LogP1.24
Rot. Bonds4

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

(4aS,8aS)-4-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 124885083) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is (4aS,8aS)-4-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aS)-4-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID124885083
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name(4aS,8aS)-4-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESC1CC[C@H]2[C@H](C1)OCCN2Cc1nnnn1CC1CCOCC1
InChIInChI=1S/C16H27N5O2/c1-2-4-15-14(3-1)20(7-10-23-15)12-16-17-18-19-21(16)11-13-5-8-22-9-6-13/h13-15H,1-12H2/t14-,15-/m0/s1
InChIKeyVTRKOWXLRCEUGU-GJZGRUSLSA-N
XLogP1.24
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94032320
(4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94436032
2-[1-[(1-methyltetrazol-5-yl)methyl]piperidin-2-yl]oxan-4-amine
CID 166240846
4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride
CID 119930605
[1-(cyclobutylmethyl)tetrazol-5-yl]methanamine
CID 62735575
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
4-(oxolan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 84583277
4-(oxan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 71940074
1-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperidine
CID 861301
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxolan-3-amine
CID 66236927
3-[1-(cyclopentylmethyl)tetrazol-5-yl]propanoic acid
CID 84689166
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-amine
CID 79772048

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aS,8aS)-4-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 124885083) is (4aS,8aS)-4-[[1-(oxan-4-ylmethyl)tetrazol-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-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aS,8aS)-4-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is C1CC[C@H]2[C@H](C1)OCCN2Cc1nnnn1CC1CCOCC1.
What is the InChIKey of (4aS,8aS)-4-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is VTRKOWXLRCEUGU-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-2-4-15-14(3-1)20(7-10-23-15)12-16-17-18-19-21(16)11-13-5-8-22-9-6-13/h13-15H,1-12H2/t14-,15-/m0/s1.
What are the key properties of (4aS,8aS)-4-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aS,8aS)-4-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 321.43 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 124885083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).