2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one

C16H12N4O2 — CID 90675019

IUPAC2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2ccccc2COc2ccc(Cc3nn[nH]n3)cc21
InChIInChI=1S/C16H12N4O2/c21-16-12-4-2-1-3-11(12)9-22-14-6-5-10(7-13(14)16)8-15-17-19-20-18-15/h1-7H,8-9H2,(H,17,18,19,20)
InChIKeyBBCOULDOMJAQDD-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.91
Rot. Bonds2

About 2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one

2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 90675019) has the molecular formula C16H12N4O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one
PubChem CID90675019
Molecular FormulaC16H12N4O2
Molecular Weight292.30 g/mol
Exact Mass292.10
IUPAC Name2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2ccccc2COc2ccc(Cc3nn[nH]n3)cc21
InChIInChI=1S/C16H12N4O2/c21-16-12-4-2-1-3-11(12)9-22-14-6-5-10(7-13(14)16)8-15-17-19-20-18-15/h1-7H,8-9H2,(H,17,18,19,20)
InChIKeyBBCOULDOMJAQDD-UHFFFAOYSA-N
XLogP1.91
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one (CID 90675019) is 2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one is O=C1c2ccccc2COc2ccc(Cc3nn[nH]n3)cc21.
What is the InChIKey of 2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is BBCOULDOMJAQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2/c21-16-12-4-2-1-3-11(12)9-22-14-6-5-10(7-13(14)16)8-15-17-19-20-18-15/h1-7H,8-9H2,(H,17,18,19,20).
What are the key properties of 2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one?
2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 292.30 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 90675019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).