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

C10H13NO2 — CID 114765120

IUPAC6-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepine
SMILESCOc1cccc2c1NCCCO2
InChIInChI=1S/C10H13NO2/c1-12-8-4-2-5-9-10(8)11-6-3-7-13-9/h2,4-5,11H,3,6-7H2,1H3
InChIKeyPYRGULDPEUFRMT-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.89
Rot. Bonds1

About 6-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepine

6-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepine (PubChem CID 114765120) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 6-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepine.

Molecular Properties

Compound Name6-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepine
PubChem CID114765120
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name6-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepine
SMILESCOc1cccc2c1NCCCO2
InChIInChI=1S/C10H13NO2/c1-12-8-4-2-5-9-10(8)11-6-3-7-13-9/h2,4-5,11H,3,6-7H2,1H3
InChIKeyPYRGULDPEUFRMT-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepine?
The IUPAC name of 6-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepine (CID 114765120) is 6-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepine.
What is the SMILES notation for 6-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepine?
The canonical SMILES for 6-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepine is COc1cccc2c1NCCCO2.
What is the InChIKey of 6-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepine?
The InChIKey is PYRGULDPEUFRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-12-8-4-2-5-9-10(8)11-6-3-7-13-9/h2,4-5,11H,3,6-7H2,1H3.
What are the key properties of 6-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepine?
6-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepine has a molecular weight of 179.22 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepine is sourced from PubChem (CID 114765120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).