10-phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

C17H15N3O2 — CID 46837456

IUPAC10-phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESc1ccc(COc2ccc3c(c2)-c2nncn2CCO3)cc1
InChIInChI=1S/C17H15N3O2/c1-2-4-13(5-3-1)11-22-14-6-7-16-15(10-14)17-19-18-12-20(17)8-9-21-16/h1-7,10,12H,8-9,11H2
InChIKeyBGVBFGZFOPYCMN-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.92
Rot. Bonds3

About 10-phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

10-phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 46837456) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 10-phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name10-phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID46837456
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name10-phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESc1ccc(COc2ccc3c(c2)-c2nncn2CCO3)cc1
InChIInChI=1S/C17H15N3O2/c1-2-4-13(5-3-1)11-22-14-6-7-16-15(10-14)17-19-18-12-20(17)8-9-21-16/h1-7,10,12H,8-9,11H2
InChIKeyBGVBFGZFOPYCMN-UHFFFAOYSA-N
XLogP2.92
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 10-phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 46837456) is 10-phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.
What is the SMILES notation for 10-phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 10-phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is c1ccc(COc2ccc3c(c2)-c2nncn2CCO3)cc1.
What is the InChIKey of 10-phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is BGVBFGZFOPYCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-2-4-13(5-3-1)11-22-14-6-7-16-15(10-14)17-19-18-12-20(17)8-9-21-16/h1-7,10,12H,8-9,11H2.
What are the key properties of 10-phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
10-phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 293.33 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 46837456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).