3-methyl-3-propan-2-yl-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][1,4]oxazepine

C13H25NO — CID 106364391

IUPAC3-methyl-3-propan-2-yl-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][1,4]oxazepine
SMILESCC(C)C1(C)CNC2CCCCC2CO1
InChIInChI=1S/C13H25NO/c1-10(2)13(3)9-14-12-7-5-4-6-11(12)8-15-13/h10-12,14H,4-9H2,1-3H3
InChIKeyMSVFZOPLVLHCGM-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.58
Rot. Bonds1

About 3-methyl-3-propan-2-yl-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][1,4]oxazepine

3-methyl-3-propan-2-yl-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][1,4]oxazepine (PubChem CID 106364391) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 3-methyl-3-propan-2-yl-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][1,4]oxazepine.

Molecular Properties

Compound Name3-methyl-3-propan-2-yl-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][1,4]oxazepine
PubChem CID106364391
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name3-methyl-3-propan-2-yl-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][1,4]oxazepine
SMILESCC(C)C1(C)CNC2CCCCC2CO1
InChIInChI=1S/C13H25NO/c1-10(2)13(3)9-14-12-7-5-4-6-11(12)8-15-13/h10-12,14H,4-9H2,1-3H3
InChIKeyMSVFZOPLVLHCGM-UHFFFAOYSA-N
XLogP2.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-propan-2-yl-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][1,4]oxazepine?
The IUPAC name of 3-methyl-3-propan-2-yl-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][1,4]oxazepine (CID 106364391) is 3-methyl-3-propan-2-yl-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][1,4]oxazepine.
What is the SMILES notation for 3-methyl-3-propan-2-yl-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][1,4]oxazepine?
The canonical SMILES for 3-methyl-3-propan-2-yl-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][1,4]oxazepine is CC(C)C1(C)CNC2CCCCC2CO1.
What is the InChIKey of 3-methyl-3-propan-2-yl-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][1,4]oxazepine?
The InChIKey is MSVFZOPLVLHCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-10(2)13(3)9-14-12-7-5-4-6-11(12)8-15-13/h10-12,14H,4-9H2,1-3H3.
What are the key properties of 3-methyl-3-propan-2-yl-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][1,4]oxazepine?
3-methyl-3-propan-2-yl-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][1,4]oxazepine has a molecular weight of 211.35 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-propan-2-yl-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][1,4]oxazepine is sourced from PubChem (CID 106364391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).