(4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine

C11H18N4O — CID 124912626

IUPAC(4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
SMILESCc1cnnn1C[C@@H]1CC[C@@H]2NCCO[C@@H]12
InChIInChI=1S/C11H18N4O/c1-8-6-13-14-15(8)7-9-2-3-10-11(9)16-5-4-12-10/h6,9-12H,2-5,7H2,1H3/t9-,10-,11-/m0/s1
InChIKeyZRADXOJMYDWCPT-DCAQKATOSA-N
MW222.29 g/mol
LogP0.35
Rot. Bonds2

About (4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine

(4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine (PubChem CID 124912626) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is (4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
PubChem CID124912626
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name(4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
SMILESCc1cnnn1C[C@@H]1CC[C@@H]2NCCO[C@@H]12
InChIInChI=1S/C11H18N4O/c1-8-6-13-14-15(8)7-9-2-3-10-11(9)16-5-4-12-10/h6,9-12H,2-5,7H2,1H3/t9-,10-,11-/m0/s1
InChIKeyZRADXOJMYDWCPT-DCAQKATOSA-N
XLogP0.35
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

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CID 115013206
1-(cyclohexylmethyl)-5-methyltriazole
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CID 124783276
2-[2-(5-methyltriazol-1-yl)ethyl]piperidine
CID 82222439
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CID 124790951
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CID 157031052
(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;hydrochloride
CID 155853192
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CID 164526823
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CID 165375298

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine (CID 124912626) is (4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine is Cc1cnnn1C[C@@H]1CC[C@@H]2NCCO[C@@H]12.
What is the InChIKey of (4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine?
The InChIKey is ZRADXOJMYDWCPT-DCAQKATOSA-N. The full InChI is InChI=1S/C11H18N4O/c1-8-6-13-14-15(8)7-9-2-3-10-11(9)16-5-4-12-10/h6,9-12H,2-5,7H2,1H3/t9-,10-,11-/m0/s1.
What are the key properties of (4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine?
(4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine has a molecular weight of 222.29 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aS)-7-[(5-methyltriazol-1-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine is sourced from PubChem (CID 124912626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).