(4aS,7R,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C18H22N2O3 — CID 97380687

IUPAC(4aS,7R,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cc(CO[C@@H]2CC[C@H]3[C@H]2OCCN3Cc2ccoc2)ccn1
InChIInChI=1S/C18H22N2O3/c1-2-17(23-13-14-3-6-19-7-4-14)18-16(1)20(8-10-22-18)11-15-5-9-21-12-15/h3-7,9,12,16-18H,1-2,8,10-11,13H2/t16-,17+,18+/m0/s1
InChIKeyMGCPAHUJWWSBOD-RCCFBDPRSA-N
MW314.38 g/mol
LogP2.62
Rot. Bonds5

About (4aS,7R,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7R,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97380687) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97380687
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(4aS,7R,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cc(CO[C@@H]2CC[C@H]3[C@H]2OCCN3Cc2ccoc2)ccn1
InChIInChI=1S/C18H22N2O3/c1-2-17(23-13-14-3-6-19-7-4-14)18-16(1)20(8-10-22-18)11-15-5-9-21-12-15/h3-7,9,12,16-18H,1-2,8,10-11,13H2/t16-,17+,18+/m0/s1
InChIKeyMGCPAHUJWWSBOD-RCCFBDPRSA-N
XLogP2.62
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7R,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97380687) is (4aS,7R,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is c1cc(CO[C@@H]2CC[C@H]3[C@H]2OCCN3Cc2ccoc2)ccn1.
What is the InChIKey of (4aS,7R,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is MGCPAHUJWWSBOD-RCCFBDPRSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-17(23-13-14-3-6-19-7-4-14)18-16(1)20(8-10-22-18)11-15-5-9-21-12-15/h3-7,9,12,16-18H,1-2,8,10-11,13H2/t16-,17+,18+/m0/s1.
What are the key properties of (4aS,7R,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 314.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97380687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).