3-(2H-tetrazol-5-yl)-6H-benzo[c][1]benzoxepin-11-one

C15H10N4O2 — CID 90675018

IUPAC3-(2H-tetrazol-5-yl)-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2ccccc2COc2cc(-c3nn[nH]n3)ccc21
InChIInChI=1S/C15H10N4O2/c20-14-11-4-2-1-3-10(11)8-21-13-7-9(5-6-12(13)14)15-16-18-19-17-15/h1-7H,8H2,(H,16,17,18,19)
InChIKeyFCNYLQXCAGAYEP-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.99
Rot. Bonds1

About 3-(2H-tetrazol-5-yl)-6H-benzo[c][1]benzoxepin-11-one

3-(2H-tetrazol-5-yl)-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 90675018) has the molecular formula C15H10N4O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-(2H-tetrazol-5-yl)-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name3-(2H-tetrazol-5-yl)-6H-benzo[c][1]benzoxepin-11-one
PubChem CID90675018
Molecular FormulaC15H10N4O2
Molecular Weight278.27 g/mol
Exact Mass278.08
IUPAC Name3-(2H-tetrazol-5-yl)-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2ccccc2COc2cc(-c3nn[nH]n3)ccc21
InChIInChI=1S/C15H10N4O2/c20-14-11-4-2-1-3-10(11)8-21-13-7-9(5-6-12(13)14)15-16-18-19-17-15/h1-7H,8H2,(H,16,17,18,19)
InChIKeyFCNYLQXCAGAYEP-UHFFFAOYSA-N
XLogP1.99
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2H-tetrazol-5-yl)-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 3-(2H-tetrazol-5-yl)-6H-benzo[c][1]benzoxepin-11-one (CID 90675018) is 3-(2H-tetrazol-5-yl)-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 3-(2H-tetrazol-5-yl)-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 3-(2H-tetrazol-5-yl)-6H-benzo[c][1]benzoxepin-11-one is O=C1c2ccccc2COc2cc(-c3nn[nH]n3)ccc21.
What is the InChIKey of 3-(2H-tetrazol-5-yl)-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is FCNYLQXCAGAYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2/c20-14-11-4-2-1-3-10(11)8-21-13-7-9(5-6-12(13)14)15-16-18-19-17-15/h1-7H,8H2,(H,16,17,18,19).
What are the key properties of 3-(2H-tetrazol-5-yl)-6H-benzo[c][1]benzoxepin-11-one?
3-(2H-tetrazol-5-yl)-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 278.27 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-tetrazol-5-yl)-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 90675018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).