2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone

C21H23NO4S — CID 55806198

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc3c(c2)OCCO3)s1)N1CCOC2CCCCC21
InChIInChI=1S/C21H23NO4S/c23-21(22-9-10-24-16-4-2-1-3-15(16)22)20-8-7-19(27-20)14-5-6-17-18(13-14)26-12-11-25-17/h5-8,13,15-16H,1-4,9-12H2
InChIKeyXGLLDNQAOAODJV-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.97
Rot. Bonds2

About 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone (PubChem CID 55806198) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone
PubChem CID55806198
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc3c(c2)OCCO3)s1)N1CCOC2CCCCC21
InChIInChI=1S/C21H23NO4S/c23-21(22-9-10-24-16-4-2-1-3-15(16)22)20-8-7-19(27-20)14-5-6-17-18(13-14)26-12-11-25-17/h5-8,13,15-16H,1-4,9-12H2
InChIKeyXGLLDNQAOAODJV-UHFFFAOYSA-N
XLogP3.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone (CID 55806198) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone is O=C(c1ccc(-c2ccc3c(c2)OCCO3)s1)N1CCOC2CCCCC21.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone?
The InChIKey is XGLLDNQAOAODJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c23-21(22-9-10-24-16-4-2-1-3-15(16)22)20-8-7-19(27-20)14-5-6-17-18(13-14)26-12-11-25-17/h5-8,13,15-16H,1-4,9-12H2.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone has a molecular weight of 385.49 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone is sourced from PubChem (CID 55806198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).