8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

C10H13NO2 — CID 53212899

IUPAC8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCOc1ccc2c(c1)OCCNC2
InChIInChI=1S/C10H13NO2/c1-12-9-3-2-8-7-11-4-5-13-10(8)6-9/h2-3,6,11H,4-5,7H2,1H3
InChIKeyYCWLGZVKXHEITQ-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.18
Rot. Bonds1

About 8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 53212899) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID53212899
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCOc1ccc2c(c1)OCCNC2
InChIInChI=1S/C10H13NO2/c1-12-9-3-2-8-7-11-4-5-13-10(8)6-9/h2-3,6,11H,4-5,7H2,1H3
InChIKeyYCWLGZVKXHEITQ-UHFFFAOYSA-N
XLogP1.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 53212899) is 8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine is COc1ccc2c(c1)OCCNC2.
What is the InChIKey of 8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is YCWLGZVKXHEITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-12-9-3-2-8-7-11-4-5-13-10(8)6-9/h2-3,6,11H,4-5,7H2,1H3.
What are the key properties of 8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine?
8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 179.22 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 53212899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).