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

C16H21N5O — CID 94032320

IUPAC(4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESc1ccc(-n2nnnc2CN2CCO[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C16H21N5O/c1-2-6-13(7-3-1)21-16(17-18-19-21)12-20-10-11-22-15-9-5-4-8-14(15)20/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15-/m0/s1
InChIKeyUVCACFLNAOMNCZ-GJZGRUSLSA-N
MW299.38 g/mol
LogP1.81
Rot. Bonds3

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

(4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 94032320) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is (4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID94032320
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name(4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESc1ccc(-n2nnnc2CN2CCO[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C16H21N5O/c1-2-6-13(7-3-1)21-16(17-18-19-21)12-20-10-11-22-15-9-5-4-8-14(15)20/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15-/m0/s1
InChIKeyUVCACFLNAOMNCZ-GJZGRUSLSA-N
XLogP1.81
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 94032320) is (4aS,8aS)-4-[(1-phenyltetrazol-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-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is c1ccc(-n2nnnc2CN2CCO[C@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of (4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is UVCACFLNAOMNCZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H21N5O/c1-2-6-13(7-3-1)21-16(17-18-19-21)12-20-10-11-22-15-9-5-4-8-14(15)20/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15-/m0/s1.
What are the key properties of (4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 299.38 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 94032320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).