1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one

C20H25N3O3 — CID 71893125

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
SMILESO=C(CCCc1nnc(-c2ccccc2)o1)N1CCOC2CCCCC21
InChIInChI=1S/C20H25N3O3/c24-19(23-13-14-25-17-10-5-4-9-16(17)23)12-6-11-18-21-22-20(26-18)15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14H2
InChIKeyANYVUSRBMRTDEL-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.23
Rot. Bonds5

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one (PubChem CID 71893125) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
PubChem CID71893125
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
SMILESO=C(CCCc1nnc(-c2ccccc2)o1)N1CCOC2CCCCC21
InChIInChI=1S/C20H25N3O3/c24-19(23-13-14-25-17-10-5-4-9-16(17)23)12-6-11-18-21-22-20(26-18)15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14H2
InChIKeyANYVUSRBMRTDEL-UHFFFAOYSA-N
XLogP3.23
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one with MolForge

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Related Compounds

1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 94643532
1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 55891565
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-5-phenylpentane-1,5-dione
CID 135103785
(2S)-1-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]piperidine-2-carboxylic acid
CID 125130518
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one
CID 110633932
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one
CID 110633948
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
1-[(3R,4R)-3-methoxy-4-methylpiperidin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 99789407
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 47048599
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-(2-pyridin-2-ylpyrrolidin-1-yl)propan-1-one
CID 51092104
1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 95590153
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one
CID 110312366

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one (CID 71893125) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one is O=C(CCCc1nnc(-c2ccccc2)o1)N1CCOC2CCCCC21.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
The InChIKey is ANYVUSRBMRTDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-19(23-13-14-25-17-10-5-4-9-16(17)23)12-6-11-18-21-22-20(26-18)15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14H2.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one has a molecular weight of 355.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one is sourced from PubChem (CID 71893125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).