2-(4-tert-butylphenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine

C24H22FN3 — CID 135425488

IUPAC2-(4-tert-butylphenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine
SMILESCC(C)(C)c1ccc(C2=Nc3ccc(F)cc3C(c3ccccc3)=NN2)cc1
InChIInChI=1S/C24H22FN3/c1-24(2,3)18-11-9-17(10-12-18)23-26-21-14-13-19(25)15-20(21)22(27-28-23)16-7-5-4-6-8-16/h4-15H,1-3H3,(H,26,28)
InChIKeyWTOMYGHTBAZFKH-UHFFFAOYSA-N
MW371.46 g/mol
LogP5.56
Rot. Bonds2

About 2-(4-tert-butylphenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine

2-(4-tert-butylphenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine (PubChem CID 135425488) has the molecular formula C24H22FN3 and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine
PubChem CID135425488
Molecular FormulaC24H22FN3
Molecular Weight371.46 g/mol
Exact Mass371.18
IUPAC Name2-(4-tert-butylphenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine
SMILESCC(C)(C)c1ccc(C2=Nc3ccc(F)cc3C(c3ccccc3)=NN2)cc1
InChIInChI=1S/C24H22FN3/c1-24(2,3)18-11-9-17(10-12-18)23-26-21-14-13-19(25)15-20(21)22(27-28-23)16-7-5-4-6-8-16/h4-15H,1-3H3,(H,26,28)
InChIKeyWTOMYGHTBAZFKH-UHFFFAOYSA-N
XLogP5.56
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.46
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-tert-butylphenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine (CID 135425488) is 2-(4-tert-butylphenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-tert-butylphenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine is CC(C)(C)c1ccc(C2=Nc3ccc(F)cc3C(c3ccccc3)=NN2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine?
The InChIKey is WTOMYGHTBAZFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3/c1-24(2,3)18-11-9-17(10-12-18)23-26-21-14-13-19(25)15-20(21)22(27-28-23)16-7-5-4-6-8-16/h4-15H,1-3H3,(H,26,28).
What are the key properties of 2-(4-tert-butylphenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine?
2-(4-tert-butylphenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine has a molecular weight of 371.46 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).