(3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone

C17H20N4O4 — CID 155872514

IUPAC(3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
SMILESCOc1cc(C(=O)N2CC3OCCN(Cc4ccncc4)C3C2)on1
InChIInChI=1S/C17H20N4O4/c1-23-16-8-14(25-19-16)17(22)21-10-13-15(11-21)24-7-6-20(13)9-12-2-4-18-5-3-12/h2-5,8,13,15H,6-7,9-11H2,1H3
InChIKeyHEAHRTTXSYDKRE-UHFFFAOYSA-N
MW344.37 g/mol
LogP0.80
Rot. Bonds4

About (3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone

(3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone (PubChem CID 155872514) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone.

Molecular Properties

Compound Name(3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
PubChem CID155872514
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name(3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
SMILESCOc1cc(C(=O)N2CC3OCCN(Cc4ccncc4)C3C2)on1
InChIInChI=1S/C17H20N4O4/c1-23-16-8-14(25-19-16)17(22)21-10-13-15(11-21)24-7-6-20(13)9-12-2-4-18-5-3-12/h2-5,8,13,15H,6-7,9-11H2,1H3
InChIKeyHEAHRTTXSYDKRE-UHFFFAOYSA-N
XLogP0.80
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone with MolForge

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Related Compounds

(3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 90573958
(4-methylcyclohexyl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 155874724
[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone;oxalic acid
CID 155870069
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 98894876
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone
CID 131685934
[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 98793062
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 98896817
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 97082335
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone
CID 98793047
(3,5-dimethylphenyl)-[4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 131680465
1-[(4aR,8aR)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-2-cyclopentylethanone
CID 124795101
3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one
CID 155877219

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone?
The IUPAC name of (3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone (CID 155872514) is (3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone.
What is the SMILES notation for (3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone?
The canonical SMILES for (3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone is COc1cc(C(=O)N2CC3OCCN(Cc4ccncc4)C3C2)on1.
What is the InChIKey of (3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone?
The InChIKey is HEAHRTTXSYDKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-23-16-8-14(25-19-16)17(22)21-10-13-15(11-21)24-7-6-20(13)9-12-2-4-18-5-3-12/h2-5,8,13,15H,6-7,9-11H2,1H3.
What are the key properties of (3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone?
(3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone has a molecular weight of 344.37 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone is sourced from PubChem (CID 155872514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).