8-ethoxy-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1H-1,3,5-benzotriazepine

C24H22FN3O2 — CID 23606687

IUPAC8-ethoxy-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1H-1,3,5-benzotriazepine
SMILESCCOc1ccc(C2=NC(c3ccc(F)cc3)=Nc3ccc(OCC)cc3N2)cc1
InChIInChI=1S/C24H22FN3O2/c1-3-29-19-11-7-17(8-12-19)24-27-22-15-20(30-4-2)13-14-21(22)26-23(28-24)16-5-9-18(25)10-6-16/h5-15H,3-4H2,1-2H3,(H,26,27,28)
InChIKeyLQMVJERBYHVPNI-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.57
Rot. Bonds6

About 8-ethoxy-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1H-1,3,5-benzotriazepine

8-ethoxy-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1H-1,3,5-benzotriazepine (PubChem CID 23606687) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 8-ethoxy-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1H-1,3,5-benzotriazepine.

Molecular Properties

Compound Name8-ethoxy-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1H-1,3,5-benzotriazepine
PubChem CID23606687
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name8-ethoxy-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1H-1,3,5-benzotriazepine
SMILESCCOc1ccc(C2=NC(c3ccc(F)cc3)=Nc3ccc(OCC)cc3N2)cc1
InChIInChI=1S/C24H22FN3O2/c1-3-29-19-11-7-17(8-12-19)24-27-22-15-20(30-4-2)13-14-21(22)26-23(28-24)16-5-9-18(25)10-6-16/h5-15H,3-4H2,1-2H3,(H,26,27,28)
InChIKeyLQMVJERBYHVPNI-UHFFFAOYSA-N
XLogP5.57
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1H-1,3,5-benzotriazepine?
The IUPAC name of 8-ethoxy-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1H-1,3,5-benzotriazepine (CID 23606687) is 8-ethoxy-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1H-1,3,5-benzotriazepine.
What is the SMILES notation for 8-ethoxy-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1H-1,3,5-benzotriazepine?
The canonical SMILES for 8-ethoxy-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1H-1,3,5-benzotriazepine is CCOc1ccc(C2=NC(c3ccc(F)cc3)=Nc3ccc(OCC)cc3N2)cc1.
What is the InChIKey of 8-ethoxy-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1H-1,3,5-benzotriazepine?
The InChIKey is LQMVJERBYHVPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-3-29-19-11-7-17(8-12-19)24-27-22-15-20(30-4-2)13-14-21(22)26-23(28-24)16-5-9-18(25)10-6-16/h5-15H,3-4H2,1-2H3,(H,26,27,28).
What are the key properties of 8-ethoxy-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1H-1,3,5-benzotriazepine?
8-ethoxy-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1H-1,3,5-benzotriazepine has a molecular weight of 403.46 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1H-1,3,5-benzotriazepine is sourced from PubChem (CID 23606687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).