[(4aS,8aS)-1-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone

C17H22FN3O2 — CID 155875314

IUPAC[(4aS,8aS)-1-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone
SMILESO=C(N1CC[C@H]2[C@H](C1)OCCN2Cc1ccncc1)C1(F)CC1
InChIInChI=1S/C17H22FN3O2/c18-17(4-5-17)16(22)21-8-3-14-15(12-21)23-10-9-20(14)11-13-1-6-19-7-2-13/h1-2,6-7,14-15H,3-5,8-12H2/t14-,15-/m0/s1
InChIKeyXQECRLUDMDCKNI-GJZGRUSLSA-N
MW319.38 g/mol
LogP1.39
Rot. Bonds3

About [(4aS,8aS)-1-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone

[(4aS,8aS)-1-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone (PubChem CID 155875314) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is [(4aS,8aS)-1-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-1-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone
PubChem CID155875314
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name[(4aS,8aS)-1-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone
SMILESO=C(N1CC[C@H]2[C@H](C1)OCCN2Cc1ccncc1)C1(F)CC1
InChIInChI=1S/C17H22FN3O2/c18-17(4-5-17)16(22)21-8-3-14-15(12-21)23-10-9-20(14)11-13-1-6-19-7-2-13/h1-2,6-7,14-15H,3-5,8-12H2/t14-,15-/m0/s1
InChIKeyXQECRLUDMDCKNI-GJZGRUSLSA-N
XLogP1.39
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-1-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-1-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone?
The IUPAC name of [(4aS,8aS)-1-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone (CID 155875314) is [(4aS,8aS)-1-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone.
What is the SMILES notation for [(4aS,8aS)-1-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone?
The canonical SMILES for [(4aS,8aS)-1-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone is O=C(N1CC[C@H]2[C@H](C1)OCCN2Cc1ccncc1)C1(F)CC1.
What is the InChIKey of [(4aS,8aS)-1-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone?
The InChIKey is XQECRLUDMDCKNI-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22FN3O2/c18-17(4-5-17)16(22)21-8-3-14-15(12-21)23-10-9-20(14)11-13-1-6-19-7-2-13/h1-2,6-7,14-15H,3-5,8-12H2/t14-,15-/m0/s1.
What are the key properties of [(4aS,8aS)-1-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone?
[(4aS,8aS)-1-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone has a molecular weight of 319.38 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-1-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone is sourced from PubChem (CID 155875314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).