5-(4-butoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine

C26H26FN3O2 — CID 135425542

IUPAC5-(4-butoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine
SMILESCCCCOc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(OCC)cc32)cc1
InChIInChI=1S/C26H26FN3O2/c1-3-5-16-32-21-12-8-18(9-13-21)25-23-17-22(31-4-2)14-15-24(23)28-26(30-29-25)19-6-10-20(27)11-7-19/h6-15,17H,3-5,16H2,1-2H3,(H,28,30)
InChIKeyPJIXGNGBPURLGK-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.84
Rot. Bonds8

About 5-(4-butoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine

5-(4-butoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135425542) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine
PubChem CID135425542
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name5-(4-butoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine
SMILESCCCCOc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(OCC)cc32)cc1
InChIInChI=1S/C26H26FN3O2/c1-3-5-16-32-21-12-8-18(9-13-21)25-23-17-22(31-4-2)14-15-24(23)28-26(30-29-25)19-6-10-20(27)11-7-19/h6-15,17H,3-5,16H2,1-2H3,(H,28,30)
InChIKeyPJIXGNGBPURLGK-UHFFFAOYSA-N
XLogP5.84
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(4-butoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine (CID 135425542) is 5-(4-butoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(4-butoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(4-butoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine is CCCCOc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(OCC)cc32)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is PJIXGNGBPURLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-3-5-16-32-21-12-8-18(9-13-21)25-23-17-22(31-4-2)14-15-24(23)28-26(30-29-25)19-6-10-20(27)11-7-19/h6-15,17H,3-5,16H2,1-2H3,(H,28,30).
What are the key properties of 5-(4-butoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine?
5-(4-butoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 431.51 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).