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

C18H20N4O3 — CID 97365976

IUPAC[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCO[C@H]2[C@@H](OCc3cccnc3)CC[C@@H]21
InChIInChI=1S/C18H20N4O3/c23-18(14-5-7-20-21-11-14)22-8-9-24-17-15(22)3-4-16(17)25-12-13-2-1-6-19-10-13/h1-2,5-7,10-11,15-17H,3-4,8-9,12H2/t15-,16-,17+/m0/s1
InChIKeyHKKSYCHNJIXMMS-YESZJQIVSA-N
MW340.38 g/mol
LogP1.46
Rot. Bonds4

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

[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone (PubChem CID 97365976) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is [(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone
PubChem CID97365976
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCO[C@H]2[C@@H](OCc3cccnc3)CC[C@@H]21
InChIInChI=1S/C18H20N4O3/c23-18(14-5-7-20-21-11-14)22-8-9-24-17-15(22)3-4-16(17)25-12-13-2-1-6-19-10-13/h1-2,5-7,10-11,15-17H,3-4,8-9,12H2/t15-,16-,17+/m0/s1
InChIKeyHKKSYCHNJIXMMS-YESZJQIVSA-N
XLogP1.46
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone (CID 97365976) is [(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1CCO[C@H]2[C@@H](OCc3cccnc3)CC[C@@H]21.
What is the InChIKey of [(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone?
The InChIKey is HKKSYCHNJIXMMS-YESZJQIVSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-18(14-5-7-20-21-11-14)22-8-9-24-17-15(22)3-4-16(17)25-12-13-2-1-6-19-10-13/h1-2,5-7,10-11,15-17H,3-4,8-9,12H2/t15-,16-,17+/m0/s1.
What are the key properties of [(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone?
[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone has a molecular weight of 340.38 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97365976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).