1-methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine

C10H13NO — CID 21419172

IUPAC1-methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine
SMILESCC1NOCCc2ccccc21
InChIInChI=1S/C10H13NO/c1-8-10-5-3-2-4-9(10)6-7-12-11-8/h2-5,8,11H,6-7H2,1H3
InChIKeyJXIVGWWSDROSIX-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.82
Rot. Bonds

About 1-methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine

1-methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine (PubChem CID 21419172) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine.

Molecular Properties

Compound Name1-methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine
PubChem CID21419172
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine
SMILESCC1NOCCc2ccccc21
InChIInChI=1S/C10H13NO/c1-8-10-5-3-2-4-9(10)6-7-12-11-8/h2-5,8,11H,6-7H2,1H3
InChIKeyJXIVGWWSDROSIX-UHFFFAOYSA-N
XLogP1.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine?
The IUPAC name of 1-methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine (CID 21419172) is 1-methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine.
What is the SMILES notation for 1-methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine?
The canonical SMILES for 1-methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine is CC1NOCCc2ccccc21.
What is the InChIKey of 1-methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine?
The InChIKey is JXIVGWWSDROSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-8-10-5-3-2-4-9(10)6-7-12-11-8/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 1-methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine?
1-methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine has a molecular weight of 163.22 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine is sourced from PubChem (CID 21419172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).