2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine

C9H17NO — CID 22051607

IUPAC2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine
SMILESC1CCC2OCCNCC2C1
InChIInChI=1S/C9H17NO/c1-2-4-9-8(3-1)7-10-5-6-11-9/h8-10H,1-7H2
InChIKeyGCXXSWVREBIBFX-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.16
Rot. Bonds

About 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine

2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine (PubChem CID 22051607) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine.

Molecular Properties

Compound Name2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine
PubChem CID22051607
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine
SMILESC1CCC2OCCNCC2C1
InChIInChI=1S/C9H17NO/c1-2-4-9-8(3-1)7-10-5-6-11-9/h8-10H,1-7H2
InChIKeyGCXXSWVREBIBFX-UHFFFAOYSA-N
XLogP1.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine?
The IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine (CID 22051607) is 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine.
What is the SMILES notation for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine?
The canonical SMILES for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine is C1CCC2OCCNCC2C1.
What is the InChIKey of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine?
The InChIKey is GCXXSWVREBIBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-2-4-9-8(3-1)7-10-5-6-11-9/h8-10H,1-7H2.
What are the key properties of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine?
2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine has a molecular weight of 155.24 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine is sourced from PubChem (CID 22051607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).