3,4,5a,6,7,8,9,9a-octahydro-2H-pyrido[2,3-f][1,4]oxazepin-5-one

C8H14N2O2 — CID 126821916

IUPAC3,4,5a,6,7,8,9,9a-octahydro-2H-pyrido[2,3-f][1,4]oxazepin-5-one
SMILESO=C1NCCOC2CCCNC12
InChIInChI=1S/C8H14N2O2/c11-8-7-6(2-1-3-9-7)12-5-4-10-8/h6-7,9H,1-5H2,(H,10,11)
InChIKeyWDTACVPORBBWHF-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.75
Rot. Bonds

About 3,4,5a,6,7,8,9,9a-octahydro-2H-pyrido[2,3-f][1,4]oxazepin-5-one

3,4,5a,6,7,8,9,9a-octahydro-2H-pyrido[2,3-f][1,4]oxazepin-5-one (PubChem CID 126821916) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3,4,5a,6,7,8,9,9a-octahydro-2H-pyrido[2,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name3,4,5a,6,7,8,9,9a-octahydro-2H-pyrido[2,3-f][1,4]oxazepin-5-one
PubChem CID126821916
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name3,4,5a,6,7,8,9,9a-octahydro-2H-pyrido[2,3-f][1,4]oxazepin-5-one
SMILESO=C1NCCOC2CCCNC12
InChIInChI=1S/C8H14N2O2/c11-8-7-6(2-1-3-9-7)12-5-4-10-8/h6-7,9H,1-5H2,(H,10,11)
InChIKeyWDTACVPORBBWHF-UHFFFAOYSA-N
XLogP-0.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,5a,6,7,8,9,9a-octahydro-2H-pyrido[2,3-f][1,4]oxazepin-5-one?
The IUPAC name of 3,4,5a,6,7,8,9,9a-octahydro-2H-pyrido[2,3-f][1,4]oxazepin-5-one (CID 126821916) is 3,4,5a,6,7,8,9,9a-octahydro-2H-pyrido[2,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for 3,4,5a,6,7,8,9,9a-octahydro-2H-pyrido[2,3-f][1,4]oxazepin-5-one?
The canonical SMILES for 3,4,5a,6,7,8,9,9a-octahydro-2H-pyrido[2,3-f][1,4]oxazepin-5-one is O=C1NCCOC2CCCNC12.
What is the InChIKey of 3,4,5a,6,7,8,9,9a-octahydro-2H-pyrido[2,3-f][1,4]oxazepin-5-one?
The InChIKey is WDTACVPORBBWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c11-8-7-6(2-1-3-9-7)12-5-4-10-8/h6-7,9H,1-5H2,(H,10,11).
What are the key properties of 3,4,5a,6,7,8,9,9a-octahydro-2H-pyrido[2,3-f][1,4]oxazepin-5-one?
3,4,5a,6,7,8,9,9a-octahydro-2H-pyrido[2,3-f][1,4]oxazepin-5-one has a molecular weight of 170.21 g/mol, XLogP of -0.75, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5a,6,7,8,9,9a-octahydro-2H-pyrido[2,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 126821916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).