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

C19H26N2O4 — CID 97366020

IUPAC[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCO[C@H]2[C@@H](OCc3ccncc3)CC[C@@H]21
InChIInChI=1S/C19H26N2O4/c22-19(15-5-10-23-11-6-15)21-9-12-24-18-16(21)1-2-17(18)25-13-14-3-7-20-8-4-14/h3-4,7-8,15-18H,1-2,5-6,9-13H2/t16-,17-,18+/m0/s1
InChIKeyXCSPAMGKJPVZPE-OKZBNKHCSA-N
MW346.43 g/mol
LogP1.78
Rot. Bonds4

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

[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone (PubChem CID 97366020) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
PubChem CID97366020
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCO[C@H]2[C@@H](OCc3ccncc3)CC[C@@H]21
InChIInChI=1S/C19H26N2O4/c22-19(15-5-10-23-11-6-15)21-9-12-24-18-16(21)1-2-17(18)25-13-14-3-7-20-8-4-14/h3-4,7-8,15-18H,1-2,5-6,9-13H2/t16-,17-,18+/m0/s1
InChIKeyXCSPAMGKJPVZPE-OKZBNKHCSA-N
XLogP1.78
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone (CID 97366020) is [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCO[C@H]2[C@@H](OCc3ccncc3)CC[C@@H]21.
What is the InChIKey of [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone?
The InChIKey is XCSPAMGKJPVZPE-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H26N2O4/c22-19(15-5-10-23-11-6-15)21-9-12-24-18-16(21)1-2-17(18)25-13-14-3-7-20-8-4-14/h3-4,7-8,15-18H,1-2,5-6,9-13H2/t16-,17-,18+/m0/s1.
What are the key properties of [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone?
[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone has a molecular weight of 346.43 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 97366020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).