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

C9H18N2O — CID 130886927

IUPAC1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine
SMILESCN1CCOCC2CCNCC21
InChIInChI=1S/C9H18N2O/c1-11-4-5-12-7-8-2-3-10-6-9(8)11/h8-10H,2-7H2,1H3
InChIKeyMANMWXSZKMPCNX-UHFFFAOYSA-N
MW170.26 g/mol
LogP-0.07
Rot. Bonds

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

1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine (PubChem CID 130886927) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine.

Molecular Properties

Compound Name1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine
PubChem CID130886927
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine
SMILESCN1CCOCC2CCNCC21
InChIInChI=1S/C9H18N2O/c1-11-4-5-12-7-8-2-3-10-6-9(8)11/h8-10H,2-7H2,1H3
InChIKeyMANMWXSZKMPCNX-UHFFFAOYSA-N
XLogP-0.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine?
The IUPAC name of 1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine (CID 130886927) is 1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine.
What is the SMILES notation for 1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine?
The canonical SMILES for 1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine is CN1CCOCC2CCNCC21.
What is the InChIKey of 1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine?
The InChIKey is MANMWXSZKMPCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-11-4-5-12-7-8-2-3-10-6-9(8)11/h8-10H,2-7H2,1H3.
What are the key properties of 1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine?
1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine has a molecular weight of 170.26 g/mol, XLogP of -0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine is sourced from PubChem (CID 130886927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).