4-ethyl-2-methyl-3-octyl-1a,4a,5,8,8a,8b-hexahydrooxireno[2,3-d][1]benzazepine

C21H35NO — CID 135128709

IUPAC4-ethyl-2-methyl-3-octyl-1a,4a,5,8,8a,8b-hexahydrooxireno[2,3-d][1]benzazepine
SMILESCCCCCCCCC1=C(C)C2OC2C2CC=CCC2N1CC
InChIInChI=1S/C21H35NO/c1-4-6-7-8-9-10-14-18-16(3)20-21(23-20)17-13-11-12-15-19(17)22(18)5-2/h11-12,17,19-21H,4-10,13-15H2,1-3H3
InChIKeyWCQIYVMFHURWCK-UHFFFAOYSA-N
MW317.52 g/mol
LogP5.45
Rot. Bonds8

About 4-ethyl-2-methyl-3-octyl-1a,4a,5,8,8a,8b-hexahydrooxireno[2,3-d][1]benzazepine

4-ethyl-2-methyl-3-octyl-1a,4a,5,8,8a,8b-hexahydrooxireno[2,3-d][1]benzazepine (PubChem CID 135128709) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 4-ethyl-2-methyl-3-octyl-1a,4a,5,8,8a,8b-hexahydrooxireno[2,3-d][1]benzazepine.

Molecular Properties

Compound Name4-ethyl-2-methyl-3-octyl-1a,4a,5,8,8a,8b-hexahydrooxireno[2,3-d][1]benzazepine
PubChem CID135128709
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name4-ethyl-2-methyl-3-octyl-1a,4a,5,8,8a,8b-hexahydrooxireno[2,3-d][1]benzazepine
SMILESCCCCCCCCC1=C(C)C2OC2C2CC=CCC2N1CC
InChIInChI=1S/C21H35NO/c1-4-6-7-8-9-10-14-18-16(3)20-21(23-20)17-13-11-12-15-19(17)22(18)5-2/h11-12,17,19-21H,4-10,13-15H2,1-3H3
InChIKeyWCQIYVMFHURWCK-UHFFFAOYSA-N
XLogP5.45
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-3-octyl-1a,4a,5,8,8a,8b-hexahydrooxireno[2,3-d][1]benzazepine?
The IUPAC name of 4-ethyl-2-methyl-3-octyl-1a,4a,5,8,8a,8b-hexahydrooxireno[2,3-d][1]benzazepine (CID 135128709) is 4-ethyl-2-methyl-3-octyl-1a,4a,5,8,8a,8b-hexahydrooxireno[2,3-d][1]benzazepine.
What is the SMILES notation for 4-ethyl-2-methyl-3-octyl-1a,4a,5,8,8a,8b-hexahydrooxireno[2,3-d][1]benzazepine?
The canonical SMILES for 4-ethyl-2-methyl-3-octyl-1a,4a,5,8,8a,8b-hexahydrooxireno[2,3-d][1]benzazepine is CCCCCCCCC1=C(C)C2OC2C2CC=CCC2N1CC.
What is the InChIKey of 4-ethyl-2-methyl-3-octyl-1a,4a,5,8,8a,8b-hexahydrooxireno[2,3-d][1]benzazepine?
The InChIKey is WCQIYVMFHURWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO/c1-4-6-7-8-9-10-14-18-16(3)20-21(23-20)17-13-11-12-15-19(17)22(18)5-2/h11-12,17,19-21H,4-10,13-15H2,1-3H3.
What are the key properties of 4-ethyl-2-methyl-3-octyl-1a,4a,5,8,8a,8b-hexahydrooxireno[2,3-d][1]benzazepine?
4-ethyl-2-methyl-3-octyl-1a,4a,5,8,8a,8b-hexahydrooxireno[2,3-d][1]benzazepine has a molecular weight of 317.52 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-3-octyl-1a,4a,5,8,8a,8b-hexahydrooxireno[2,3-d][1]benzazepine is sourced from PubChem (CID 135128709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).