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

C9H18N2O — CID 129493577

IUPAC(5aS,9aS)-1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine
SMILESCN1CCOC[C@H]2CNCC[C@@H]21
InChIInChI=1S/C9H18N2O/c1-11-4-5-12-7-8-6-10-3-2-9(8)11/h8-10H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyMAXQLFXVBNCECW-BDAKNGLRSA-N
MW170.26 g/mol
LogP-0.07
Rot. Bonds

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

(5aS,9aS)-1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine (PubChem CID 129493577) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is (5aS,9aS)-1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,9aS)-1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine
PubChem CID129493577
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name(5aS,9aS)-1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine
SMILESCN1CCOC[C@H]2CNCC[C@@H]21
InChIInChI=1S/C9H18N2O/c1-11-4-5-12-7-8-6-10-3-2-9(8)11/h8-10H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyMAXQLFXVBNCECW-BDAKNGLRSA-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 (5aS,9aS)-1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine?
The IUPAC name of (5aS,9aS)-1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine (CID 129493577) is (5aS,9aS)-1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine.
What is the SMILES notation for (5aS,9aS)-1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine?
The canonical SMILES for (5aS,9aS)-1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine is CN1CCOC[C@H]2CNCC[C@@H]21.
What is the InChIKey of (5aS,9aS)-1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine?
The InChIKey is MAXQLFXVBNCECW-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H18N2O/c1-11-4-5-12-7-8-6-10-3-2-9(8)11/h8-10H,2-7H2,1H3/t8-,9+/m1/s1.
What are the key properties of (5aS,9aS)-1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine?
(5aS,9aS)-1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-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 (5aS,9aS)-1-methyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine is sourced from PubChem (CID 129493577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).