N-(2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H16N4O3 — CID 1364199

IUPACN-(2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H16N4O3/c26-21(14-6-9-19-20(12-14)28-11-10-27-19)22-15-7-8-17-18(13-15)24-25(23-17)16-4-2-1-3-5-16/h1-9,12-13H,10-11H2,(H,22,26)
InChIKeyLMGWAOOAXAUGMU-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.44
Rot. Bonds3

About N-(2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1364199) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is N-(2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1364199
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC NameN-(2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H16N4O3/c26-21(14-6-9-19-20(12-14)28-11-10-27-19)22-15-7-8-17-18(13-15)24-25(23-17)16-4-2-1-3-5-16/h1-9,12-13H,10-11H2,(H,22,26)
InChIKeyLMGWAOOAXAUGMU-UHFFFAOYSA-N
XLogP3.44
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1364199) is N-(2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is LMGWAOOAXAUGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c26-21(14-6-9-19-20(12-14)28-11-10-27-19)22-15-7-8-17-18(13-15)24-25(23-17)16-4-2-1-3-5-16/h1-9,12-13H,10-11H2,(H,22,26).
What are the key properties of N-(2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 372.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1364199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).