1,2,3,5-tetrahydro-4,1-benzoxazepin-7-ylmethanol

C10H13NO2 — CID 154853463

IUPAC1,2,3,5-tetrahydro-4,1-benzoxazepin-7-ylmethanol
SMILESOCc1ccc2c(c1)COCCN2
InChIInChI=1S/C10H13NO2/c12-6-8-1-2-10-9(5-8)7-13-4-3-11-10/h1-2,5,11-12H,3-4,6-7H2
InChIKeyOBTXLYQAYTYQTI-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.12
Rot. Bonds1

About 1,2,3,5-tetrahydro-4,1-benzoxazepin-7-ylmethanol

1,2,3,5-tetrahydro-4,1-benzoxazepin-7-ylmethanol (PubChem CID 154853463) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1,2,3,5-tetrahydro-4,1-benzoxazepin-7-ylmethanol.

Molecular Properties

Compound Name1,2,3,5-tetrahydro-4,1-benzoxazepin-7-ylmethanol
PubChem CID154853463
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1,2,3,5-tetrahydro-4,1-benzoxazepin-7-ylmethanol
SMILESOCc1ccc2c(c1)COCCN2
InChIInChI=1S/C10H13NO2/c12-6-8-1-2-10-9(5-8)7-13-4-3-11-10/h1-2,5,11-12H,3-4,6-7H2
InChIKeyOBTXLYQAYTYQTI-UHFFFAOYSA-N
XLogP1.12
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5-tetrahydro-4,1-benzoxazepin-7-ylmethanol?
The IUPAC name of 1,2,3,5-tetrahydro-4,1-benzoxazepin-7-ylmethanol (CID 154853463) is 1,2,3,5-tetrahydro-4,1-benzoxazepin-7-ylmethanol.
What is the SMILES notation for 1,2,3,5-tetrahydro-4,1-benzoxazepin-7-ylmethanol?
The canonical SMILES for 1,2,3,5-tetrahydro-4,1-benzoxazepin-7-ylmethanol is OCc1ccc2c(c1)COCCN2.
What is the InChIKey of 1,2,3,5-tetrahydro-4,1-benzoxazepin-7-ylmethanol?
The InChIKey is OBTXLYQAYTYQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c12-6-8-1-2-10-9(5-8)7-13-4-3-11-10/h1-2,5,11-12H,3-4,6-7H2.
What are the key properties of 1,2,3,5-tetrahydro-4,1-benzoxazepin-7-ylmethanol?
1,2,3,5-tetrahydro-4,1-benzoxazepin-7-ylmethanol has a molecular weight of 179.22 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5-tetrahydro-4,1-benzoxazepin-7-ylmethanol is sourced from PubChem (CID 154853463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).