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

C16H22N6O — CID 98851778

IUPAC(4aS,7aS)-4-methyl-6-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESC[C@H](c1nnnn1-c1ccccc1)N1C[C@@H]2OCCN(C)[C@H]2C1
InChIInChI=1S/C16H22N6O/c1-12(21-10-14-15(11-21)23-9-8-20(14)2)16-17-18-19-22(16)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/t12-,14+,15+/m1/s1
InChIKeyGKKXFAURACPONY-SNPRPXQTSA-N
MW314.39 g/mol
LogP0.74
Rot. Bonds3

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

(4aS,7aS)-4-methyl-6-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 98851778) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is (4aS,7aS)-4-methyl-6-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aS)-4-methyl-6-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID98851778
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name(4aS,7aS)-4-methyl-6-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESC[C@H](c1nnnn1-c1ccccc1)N1C[C@@H]2OCCN(C)[C@H]2C1
InChIInChI=1S/C16H22N6O/c1-12(21-10-14-15(11-21)23-9-8-20(14)2)16-17-18-19-22(16)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/t12-,14+,15+/m1/s1
InChIKeyGKKXFAURACPONY-SNPRPXQTSA-N
XLogP0.74
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-imidazol-1-yl-4-methyl-1-[1-(1-phenyltetrazol-5-yl)ethyl]piperidine
CID 132969991
4-(2-methylpropoxy)-1-[1-(1-phenyltetrazol-5-yl)ethyl]piperidine
CID 87022114
N,N-dimethyl-2-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]acetamide
CID 51086676
N,N-dimethyl-2-[4-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]acetamide
CID 94399883
(4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 129378900
3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole
CID 60503033
N-[1-(1-phenyltetrazol-5-yl)ethyl]propan-1-amine
CID 103710980
5-(1-methylsulfonylethyl)-1-phenyltetrazole
CID 47226147
(4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94032320
1-methyl-6-propan-2-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine
CID 178050349
methyl 5-[(1S)-1-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]ethyl]-3-methylfuran-2-carboxylate
CID 124845826
(2R)-2-ethyl-4-[(1R)-1-(1-methyltetrazol-5-yl)ethyl]morpholine
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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4-methyl-6-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aS)-4-methyl-6-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 98851778) is (4aS,7aS)-4-methyl-6-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aS)-4-methyl-6-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aS)-4-methyl-6-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is C[C@H](c1nnnn1-c1ccccc1)N1C[C@@H]2OCCN(C)[C@H]2C1.
What is the InChIKey of (4aS,7aS)-4-methyl-6-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is GKKXFAURACPONY-SNPRPXQTSA-N. The full InChI is InChI=1S/C16H22N6O/c1-12(21-10-14-15(11-21)23-9-8-20(14)2)16-17-18-19-22(16)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/t12-,14+,15+/m1/s1.
What are the key properties of (4aS,7aS)-4-methyl-6-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aS)-4-methyl-6-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 314.39 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4-methyl-6-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 98851778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).