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

C18H20N2O4 — CID 97388261

IUPAC[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCO[C@H]2[C@@H](OCc3ccncc3)CC[C@@H]21
InChIInChI=1S/C18H20N2O4/c21-18(16-2-1-10-22-16)20-9-11-23-17-14(20)3-4-15(17)24-12-13-5-7-19-8-6-13/h1-2,5-8,10,14-15,17H,3-4,9,11-12H2/t14-,15-,17+/m0/s1
InChIKeyVNHFSWCRFQSPLD-YQQAZPJKSA-N
MW328.37 g/mol
LogP2.26
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]-(furan-2-yl)methanone

[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone (PubChem CID 97388261) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 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]-(furan-2-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]-(furan-2-yl)methanone
PubChem CID97388261
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCO[C@H]2[C@@H](OCc3ccncc3)CC[C@@H]21
InChIInChI=1S/C18H20N2O4/c21-18(16-2-1-10-22-16)20-9-11-23-17-14(20)3-4-15(17)24-12-13-5-7-19-8-6-13/h1-2,5-8,10,14-15,17H,3-4,9,11-12H2/t14-,15-,17+/m0/s1
InChIKeyVNHFSWCRFQSPLD-YQQAZPJKSA-N
XLogP2.26
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.26
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]-(furan-2-yl)methanone with MolForge

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Related Compounds

[(4aR,7R,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone
CID 133139634
[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopentylmethanone
CID 97388264
[(4aS,7S,7aS)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97365218
[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97366013
[(4aS,7R,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155853544
[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 97365975
(4aS,7S,7aR)-4-(furan-2-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155841790
[(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone
CID 97365553
furan-2-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131648889
[(4aS,7R,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824822
(4aS,7S,7aR)-4-(2-phenylethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 155875865
[(4aR,7S,7aR)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
CID 124787865

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]-(furan-2-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]-(furan-2-yl)methanone (CID 97388261) is [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-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]-(furan-2-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]-(furan-2-yl)methanone is O=C(c1ccco1)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]-(furan-2-yl)methanone?
The InChIKey is VNHFSWCRFQSPLD-YQQAZPJKSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-18(16-2-1-10-22-16)20-9-11-23-17-14(20)3-4-15(17)24-12-13-5-7-19-8-6-13/h1-2,5-8,10,14-15,17H,3-4,9,11-12H2/t14-,15-,17+/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]-(furan-2-yl)methanone?
[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone has a molecular weight of 328.37 g/mol, XLogP of 2.26, 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]-(furan-2-yl)methanone is sourced from PubChem (CID 97388261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).