1-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one

C16H20N4O4 — CID 122558004

IUPAC1-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
SMILESO=C(CCCc1nc(-c2ccco2)no1)N1C[C@@H]2NCCO[C@H]2C1
InChIInChI=1S/C16H20N4O4/c21-15(20-9-11-13(10-20)23-8-6-17-11)5-1-4-14-18-16(19-24-14)12-3-2-7-22-12/h2-3,7,11,13,17H,1,4-6,8-10H2/t11-,13-/m0/s1
InChIKeyFOUNXJUOVHKZPT-AAEUAGOBSA-N
MW332.36 g/mol
LogP0.85
Rot. Bonds5

About 1-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one

1-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one (PubChem CID 122558004) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
PubChem CID122558004
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name1-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
SMILESO=C(CCCc1nc(-c2ccco2)no1)N1C[C@@H]2NCCO[C@H]2C1
InChIInChI=1S/C16H20N4O4/c21-15(20-9-11-13(10-20)23-8-6-17-11)5-1-4-14-18-16(19-24-14)12-3-2-7-22-12/h2-3,7,11,13,17H,1,4-6,8-10H2/t11-,13-/m0/s1
InChIKeyFOUNXJUOVHKZPT-AAEUAGOBSA-N
XLogP0.85
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one with MolForge

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Related Compounds

1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 95573579
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylpropan-1-one
CID 36656689
1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118931
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119471174
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120743093
4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one
CID 90508926
4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79193177
1-[4-(furan-3-carbonyl)piperazin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 32535444
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120815986
7-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175643902
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one
CID 136579804
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119645557

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one?
The IUPAC name of 1-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one (CID 122558004) is 1-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one.
What is the SMILES notation for 1-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one?
The canonical SMILES for 1-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one is O=C(CCCc1nc(-c2ccco2)no1)N1C[C@@H]2NCCO[C@H]2C1.
What is the InChIKey of 1-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one?
The InChIKey is FOUNXJUOVHKZPT-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H20N4O4/c21-15(20-9-11-13(10-20)23-8-6-17-11)5-1-4-14-18-16(19-24-14)12-3-2-7-22-12/h2-3,7,11,13,17H,1,4-6,8-10H2/t11-,13-/m0/s1.
What are the key properties of 1-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one?
1-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one has a molecular weight of 332.36 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one is sourced from PubChem (CID 122558004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).