N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H15FN4O3 — CID 1363285

IUPACN-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H15FN4O3/c22-14-2-5-16(6-3-14)26-24-17-7-4-15(12-18(17)25-26)23-21(27)13-1-8-19-20(11-13)29-10-9-28-19/h1-8,11-12H,9-10H2,(H,23,27)
InChIKeyFZHPDMPRFHLUDG-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.58
Rot. Bonds3

About N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1363285) has the molecular formula C21H15FN4O3 and a molecular weight of 390.37 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1363285
Molecular FormulaC21H15FN4O3
Molecular Weight390.37 g/mol
Exact Mass390.11
IUPAC NameN-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H15FN4O3/c22-14-2-5-16(6-3-14)26-24-17-7-4-15(12-18(17)25-26)23-21(27)13-1-8-19-20(11-13)29-10-9-28-19/h1-8,11-12H,9-10H2,(H,23,27)
InChIKeyFZHPDMPRFHLUDG-UHFFFAOYSA-N
XLogP3.58
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1363285) is N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is FZHPDMPRFHLUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3/c22-14-2-5-16(6-3-14)26-24-17-7-4-15(12-18(17)25-26)23-21(27)13-1-8-19-20(11-13)29-10-9-28-19/h1-8,11-12H,9-10H2,(H,23,27).
What are the key properties of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 390.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1363285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).