[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone

C18H22N2O3 — CID 97366086

IUPAC[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone
SMILESO=C(C1=CCCC1)N1CCO[C@H]2[C@@H](Oc3ccccn3)CC[C@@H]21
InChIInChI=1S/C18H22N2O3/c21-18(13-5-1-2-6-13)20-11-12-22-17-14(20)8-9-15(17)23-16-7-3-4-10-19-16/h3-5,7,10,14-15,17H,1-2,6,8-9,11-12H2/t14-,15-,17+/m0/s1
InChIKeyHJYVCJBUXKLBHR-YQQAZPJKSA-N
MW314.38 g/mol
LogP2.33
Rot. Bonds3

About [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone

[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone (PubChem CID 97366086) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone.

Molecular Properties

Compound Name[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone
PubChem CID97366086
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone
SMILESO=C(C1=CCCC1)N1CCO[C@H]2[C@@H](Oc3ccccn3)CC[C@@H]21
InChIInChI=1S/C18H22N2O3/c21-18(13-5-1-2-6-13)20-11-12-22-17-14(20)8-9-15(17)23-16-7-3-4-10-19-16/h3-5,7,10,14-15,17H,1-2,6,8-9,11-12H2/t14-,15-,17+/m0/s1
InChIKeyHJYVCJBUXKLBHR-YQQAZPJKSA-N
XLogP2.33
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone?
The IUPAC name of [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone (CID 97366086) is [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone.
What is the SMILES notation for [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone?
The canonical SMILES for [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone is O=C(C1=CCCC1)N1CCO[C@H]2[C@@H](Oc3ccccn3)CC[C@@H]21.
What is the InChIKey of [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone?
The InChIKey is HJYVCJBUXKLBHR-YQQAZPJKSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-18(13-5-1-2-6-13)20-11-12-22-17-14(20)8-9-15(17)23-16-7-3-4-10-19-16/h3-5,7,10,14-15,17H,1-2,6,8-9,11-12H2/t14-,15-,17+/m0/s1.
What are the key properties of [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone?
[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone has a molecular weight of 314.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone is sourced from PubChem (CID 97366086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).