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

C25H24FN3O2 — CID 135425547

IUPAC5-(4-butoxyphenyl)-2-(4-fluorophenyl)-7-methoxy-3H-1,3,4-benzotriazepine
SMILESCCCCOc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(OC)cc32)cc1
InChIInChI=1S/C25H24FN3O2/c1-3-4-15-31-20-11-7-17(8-12-20)24-22-16-21(30-2)13-14-23(22)27-25(29-28-24)18-5-9-19(26)10-6-18/h5-14,16H,3-4,15H2,1-2H3,(H,27,29)
InChIKeyYBCADLUEWSHRIK-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.45
Rot. Bonds7

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

5-(4-butoxyphenyl)-2-(4-fluorophenyl)-7-methoxy-3H-1,3,4-benzotriazepine (PubChem CID 135425547) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-2-(4-fluorophenyl)-7-methoxy-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-2-(4-fluorophenyl)-7-methoxy-3H-1,3,4-benzotriazepine
PubChem CID135425547
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name5-(4-butoxyphenyl)-2-(4-fluorophenyl)-7-methoxy-3H-1,3,4-benzotriazepine
SMILESCCCCOc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(OC)cc32)cc1
InChIInChI=1S/C25H24FN3O2/c1-3-4-15-31-20-11-7-17(8-12-20)24-22-16-21(30-2)13-14-23(22)27-25(29-28-24)18-5-9-19(26)10-6-18/h5-14,16H,3-4,15H2,1-2H3,(H,27,29)
InChIKeyYBCADLUEWSHRIK-UHFFFAOYSA-N
XLogP5.45
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.45
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)-2-(4-fluorophenyl)-7-methoxy-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(4-butoxyphenyl)-2-(4-fluorophenyl)-7-methoxy-3H-1,3,4-benzotriazepine (CID 135425547) is 5-(4-butoxyphenyl)-2-(4-fluorophenyl)-7-methoxy-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(4-butoxyphenyl)-2-(4-fluorophenyl)-7-methoxy-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(4-butoxyphenyl)-2-(4-fluorophenyl)-7-methoxy-3H-1,3,4-benzotriazepine is CCCCOc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(OC)cc32)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-2-(4-fluorophenyl)-7-methoxy-3H-1,3,4-benzotriazepine?
The InChIKey is YBCADLUEWSHRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-3-4-15-31-20-11-7-17(8-12-20)24-22-16-21(30-2)13-14-23(22)27-25(29-28-24)18-5-9-19(26)10-6-18/h5-14,16H,3-4,15H2,1-2H3,(H,27,29).
What are the key properties of 5-(4-butoxyphenyl)-2-(4-fluorophenyl)-7-methoxy-3H-1,3,4-benzotriazepine?
5-(4-butoxyphenyl)-2-(4-fluorophenyl)-7-methoxy-3H-1,3,4-benzotriazepine has a molecular weight of 417.48 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-2-(4-fluorophenyl)-7-methoxy-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).