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

C18H20N2O4 — CID 97380666

IUPAC[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCO[C@H]2[C@H](Oc3cccnc3)CC[C@@H]21
InChIInChI=1S/C18H20N2O4/c1-12-14(6-9-22-12)18(21)20-8-10-23-17-15(20)4-5-16(17)24-13-3-2-7-19-11-13/h2-3,6-7,9,11,15-17H,4-5,8,10H2,1H3/t15-,16+,17+/m0/s1
InChIKeyURFRWMCXABSAOB-GVDBMIGSSA-N
MW328.37 g/mol
LogP2.43
Rot. Bonds3

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

[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 97380666) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone
PubChem CID97380666
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCO[C@H]2[C@H](Oc3cccnc3)CC[C@@H]21
InChIInChI=1S/C18H20N2O4/c1-12-14(6-9-22-12)18(21)20-8-10-23-17-15(20)4-5-16(17)24-13-3-2-7-19-11-13/h2-3,6-7,9,11,15-17H,4-5,8,10H2,1H3/t15-,16+,17+/m0/s1
InChIKeyURFRWMCXABSAOB-GVDBMIGSSA-N
XLogP2.43
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone (CID 97380666) is [(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone is Cc1occc1C(=O)N1CCO[C@H]2[C@H](Oc3cccnc3)CC[C@@H]21.
What is the InChIKey of [(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is URFRWMCXABSAOB-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-14(6-9-22-12)18(21)20-8-10-23-17-15(20)4-5-16(17)24-13-3-2-7-19-11-13/h2-3,6-7,9,11,15-17H,4-5,8,10H2,1H3/t15-,16+,17+/m0/s1.
What are the key properties of [(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone?
[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 328.37 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 97380666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).