2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-oxoazepan-3-yl)acetamide

C16H27N3O3 — CID 56815229

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-oxoazepan-3-yl)acetamide
SMILESO=C(CN1CCOC2CCCCC21)NC1CCCCNC1=O
InChIInChI=1S/C16H27N3O3/c20-15(18-12-5-3-4-8-17-16(12)21)11-19-9-10-22-14-7-2-1-6-13(14)19/h12-14H,1-11H2,(H,17,21)(H,18,20)
InChIKeyVUOSXWINTURMRF-UHFFFAOYSA-N
MW309.41 g/mol
LogP0.41
Rot. Bonds3

About 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-oxoazepan-3-yl)acetamide

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-oxoazepan-3-yl)acetamide (PubChem CID 56815229) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-oxoazepan-3-yl)acetamide.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-oxoazepan-3-yl)acetamide
PubChem CID56815229
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-oxoazepan-3-yl)acetamide
SMILESO=C(CN1CCOC2CCCCC21)NC1CCCCNC1=O
InChIInChI=1S/C16H27N3O3/c20-15(18-12-5-3-4-8-17-16(12)21)11-19-9-10-22-14-7-2-1-6-13(14)19/h12-14H,1-11H2,(H,17,21)(H,18,20)
InChIKeyVUOSXWINTURMRF-UHFFFAOYSA-N
XLogP0.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-oxoazepan-3-yl)acetamide?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-oxoazepan-3-yl)acetamide (CID 56815229) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-oxoazepan-3-yl)acetamide.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-oxoazepan-3-yl)acetamide?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-oxoazepan-3-yl)acetamide is O=C(CN1CCOC2CCCCC21)NC1CCCCNC1=O.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-oxoazepan-3-yl)acetamide?
The InChIKey is VUOSXWINTURMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c20-15(18-12-5-3-4-8-17-16(12)21)11-19-9-10-22-14-7-2-1-6-13(14)19/h12-14H,1-11H2,(H,17,21)(H,18,20).
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-oxoazepan-3-yl)acetamide?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-oxoazepan-3-yl)acetamide has a molecular weight of 309.41 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-oxoazepan-3-yl)acetamide is sourced from PubChem (CID 56815229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).