7-(methoxymethyl)-5,9-dimethyl-2,3,4,5,9,9a-hexahydro-1,4-benzoxazepine

C13H21NO2 — CID 123429322

IUPAC7-(methoxymethyl)-5,9-dimethyl-2,3,4,5,9,9a-hexahydro-1,4-benzoxazepine
SMILESCOCC1=CC(C)C2OCCNC(C)C2=C1
InChIInChI=1S/C13H21NO2/c1-9-6-11(8-15-3)7-12-10(2)14-4-5-16-13(9)12/h6-7,9-10,13-14H,4-5,8H2,1-3H3
InChIKeyFCMDWMALIUJMLJ-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.51
Rot. Bonds2

About 7-(methoxymethyl)-5,9-dimethyl-2,3,4,5,9,9a-hexahydro-1,4-benzoxazepine

7-(methoxymethyl)-5,9-dimethyl-2,3,4,5,9,9a-hexahydro-1,4-benzoxazepine (PubChem CID 123429322) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 7-(methoxymethyl)-5,9-dimethyl-2,3,4,5,9,9a-hexahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(methoxymethyl)-5,9-dimethyl-2,3,4,5,9,9a-hexahydro-1,4-benzoxazepine
PubChem CID123429322
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name7-(methoxymethyl)-5,9-dimethyl-2,3,4,5,9,9a-hexahydro-1,4-benzoxazepine
SMILESCOCC1=CC(C)C2OCCNC(C)C2=C1
InChIInChI=1S/C13H21NO2/c1-9-6-11(8-15-3)7-12-10(2)14-4-5-16-13(9)12/h6-7,9-10,13-14H,4-5,8H2,1-3H3
InChIKeyFCMDWMALIUJMLJ-UHFFFAOYSA-N
XLogP1.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(methoxymethyl)-5,9-dimethyl-2,3,4,5,9,9a-hexahydro-1,4-benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(methoxymethyl)-5,9-dimethyl-2,3,4,5,9,9a-hexahydro-1,4-benzoxazepine?
The IUPAC name of 7-(methoxymethyl)-5,9-dimethyl-2,3,4,5,9,9a-hexahydro-1,4-benzoxazepine (CID 123429322) is 7-(methoxymethyl)-5,9-dimethyl-2,3,4,5,9,9a-hexahydro-1,4-benzoxazepine.
What is the SMILES notation for 7-(methoxymethyl)-5,9-dimethyl-2,3,4,5,9,9a-hexahydro-1,4-benzoxazepine?
The canonical SMILES for 7-(methoxymethyl)-5,9-dimethyl-2,3,4,5,9,9a-hexahydro-1,4-benzoxazepine is COCC1=CC(C)C2OCCNC(C)C2=C1.
What is the InChIKey of 7-(methoxymethyl)-5,9-dimethyl-2,3,4,5,9,9a-hexahydro-1,4-benzoxazepine?
The InChIKey is FCMDWMALIUJMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9-6-11(8-15-3)7-12-10(2)14-4-5-16-13(9)12/h6-7,9-10,13-14H,4-5,8H2,1-3H3.
What are the key properties of 7-(methoxymethyl)-5,9-dimethyl-2,3,4,5,9,9a-hexahydro-1,4-benzoxazepine?
7-(methoxymethyl)-5,9-dimethyl-2,3,4,5,9,9a-hexahydro-1,4-benzoxazepine has a molecular weight of 223.32 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethyl)-5,9-dimethyl-2,3,4,5,9,9a-hexahydro-1,4-benzoxazepine is sourced from PubChem (CID 123429322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).