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

C17H18N4O3 — CID 97365930

IUPAC[(4aS,7S,7aR)-7-pyridin-3-yloxy-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](Oc3cccnc3)CC[C@@H]21
InChIInChI=1S/C17H18N4O3/c22-17(12-5-7-19-20-10-12)21-8-9-23-16-14(21)3-4-15(16)24-13-2-1-6-18-11-13/h1-2,5-7,10-11,14-16H,3-4,8-9H2/t14-,15-,16+/m0/s1
InChIKeyMPLPFALYPCCQJB-HRCADAONSA-N
MW326.36 g/mol
LogP1.32
Rot. Bonds3

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

[(4aS,7S,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone (PubChem CID 97365930) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is [(4aS,7S,7aR)-7-pyridin-3-yloxy-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-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone
PubChem CID97365930
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name[(4aS,7S,7aR)-7-pyridin-3-yloxy-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](Oc3cccnc3)CC[C@@H]21
InChIInChI=1S/C17H18N4O3/c22-17(12-5-7-19-20-10-12)21-8-9-23-16-14(21)3-4-15(16)24-13-2-1-6-18-11-13/h1-2,5-7,10-11,14-16H,3-4,8-9H2/t14-,15-,16+/m0/s1
InChIKeyMPLPFALYPCCQJB-HRCADAONSA-N
XLogP1.32
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone
CID 97380668
[(4aR,7R,7aS)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 124794943
[(4aR,7R,7aS)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrimidin-4-ylmethanone
CID 124794575
[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155847709
[(4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone
CID 124793765
[(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)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopent-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827291
1-[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
CID 97365529
[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022939
[(4aS,7R,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone
CID 97403531
[(3R,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 133136527
(4aR,7S,7aS)-7-pyridin-3-yloxy-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124909882

Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,7aR)-7-pyridin-3-yloxy-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-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone (CID 97365930) is [(4aS,7S,7aR)-7-pyridin-3-yloxy-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-yloxy-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-yloxy-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](Oc3cccnc3)CC[C@@H]21.
What is the InChIKey of [(4aS,7S,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone?
The InChIKey is MPLPFALYPCCQJB-HRCADAONSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-17(12-5-7-19-20-10-12)21-8-9-23-16-14(21)3-4-15(16)24-13-2-1-6-18-11-13/h1-2,5-7,10-11,14-16H,3-4,8-9H2/t14-,15-,16+/m0/s1.
What are the key properties of [(4aS,7S,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone?
[(4aS,7S,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone has a molecular weight of 326.36 g/mol, XLogP of 1.32, 3 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-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97365930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).