7-(imidazol-1-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine

C11H17N3O — CID 121229517

IUPAC7-(imidazol-1-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
SMILESc1cn(CC2CCC3NCCOC23)cn1
InChIInChI=1S/C11H17N3O/c1-2-10-11(15-6-4-13-10)9(1)7-14-5-3-12-8-14/h3,5,8-11,13H,1-2,4,6-7H2
InChIKeyAIMYDOCETLBOBD-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.65
Rot. Bonds2

About 7-(imidazol-1-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine

7-(imidazol-1-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine (PubChem CID 121229517) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 7-(imidazol-1-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name7-(imidazol-1-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
PubChem CID121229517
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name7-(imidazol-1-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
SMILESc1cn(CC2CCC3NCCOC23)cn1
InChIInChI=1S/C11H17N3O/c1-2-10-11(15-6-4-13-10)9(1)7-14-5-3-12-8-14/h3,5,8-11,13H,1-2,4,6-7H2
InChIKeyAIMYDOCETLBOBD-UHFFFAOYSA-N
XLogP0.65
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(imidazol-1-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine?
The IUPAC name of 7-(imidazol-1-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine (CID 121229517) is 7-(imidazol-1-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine.
What is the SMILES notation for 7-(imidazol-1-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine?
The canonical SMILES for 7-(imidazol-1-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine is c1cn(CC2CCC3NCCOC23)cn1.
What is the InChIKey of 7-(imidazol-1-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine?
The InChIKey is AIMYDOCETLBOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-2-10-11(15-6-4-13-10)9(1)7-14-5-3-12-8-14/h3,5,8-11,13H,1-2,4,6-7H2.
What are the key properties of 7-(imidazol-1-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine?
7-(imidazol-1-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine has a molecular weight of 207.28 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(imidazol-1-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine is sourced from PubChem (CID 121229517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).