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

C18H21N3O3 — CID 98895158

IUPAC[(4aS,8aS)-6-(furan-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCO[C@H]2CCN(Cc3ccco3)C[C@@H]21
InChIInChI=1S/C18H21N3O3/c22-18(14-3-1-6-19-11-14)21-8-10-24-17-5-7-20(13-16(17)21)12-15-4-2-9-23-15/h1-4,6,9,11,16-17H,5,7-8,10,12-13H2/t16-,17-/m0/s1
InChIKeyCLCFQZNYSRYPNE-IRXDYDNUSA-N
MW327.38 g/mol
LogP1.79
Rot. Bonds3

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

[(4aS,8aS)-6-(furan-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone (PubChem CID 98895158) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(4aS,8aS)-6-(furan-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(4aS,8aS)-6-(furan-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
PubChem CID98895158
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[(4aS,8aS)-6-(furan-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCO[C@H]2CCN(Cc3ccco3)C[C@@H]21
InChIInChI=1S/C18H21N3O3/c22-18(14-3-1-6-19-11-14)21-8-10-24-17-5-7-20(13-16(17)21)12-15-4-2-9-23-15/h1-4,6,9,11,16-17H,5,7-8,10,12-13H2/t16-,17-/m0/s1
InChIKeyCLCFQZNYSRYPNE-IRXDYDNUSA-N
XLogP1.79
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(4aS,8aS)-6-(thiophen-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 98895268
[(4aS,8aS)-6-[(2-methylpyrazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 98896109
[(4aR,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 124811047
(4R,4aR,8aR)-6-(furan-2-ylmethyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97388717
(3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-(pyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 124791142
[(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone
CID 98811903
(2S)-4-(furan-2-ylmethyl)morpholine-2-carboxylic acid
CID 51441031
furan-2-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131648889
[(4aR,8aR)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone
CID 124800795
[(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone
CID 124801643
pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131659280
(4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 100909787

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-6-(furan-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(4aS,8aS)-6-(furan-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone (CID 98895158) is [(4aS,8aS)-6-(furan-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(4aS,8aS)-6-(furan-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(4aS,8aS)-6-(furan-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCO[C@H]2CCN(Cc3ccco3)C[C@@H]21.
What is the InChIKey of [(4aS,8aS)-6-(furan-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone?
The InChIKey is CLCFQZNYSRYPNE-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-18(14-3-1-6-19-11-14)21-8-10-24-17-5-7-20(13-16(17)21)12-15-4-2-9-23-15/h1-4,6,9,11,16-17H,5,7-8,10,12-13H2/t16-,17-/m0/s1.
What are the key properties of [(4aS,8aS)-6-(furan-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone?
[(4aS,8aS)-6-(furan-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone has a molecular weight of 327.38 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-6-(furan-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 98895158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).