2-(4-fluorophenyl)-4-phenyl-1H-1,3,5-benzotriazepine

C20H14FN3 — CID 23606681

IUPAC2-(4-fluorophenyl)-4-phenyl-1H-1,3,5-benzotriazepine
SMILESFc1ccc(C2=NC(c3ccccc3)=Nc3ccccc3N2)cc1
InChIInChI=1S/C20H14FN3/c21-16-12-10-15(11-13-16)20-23-18-9-5-4-8-17(18)22-19(24-20)14-6-2-1-3-7-14/h1-13H,(H,22,23,24)
InChIKeyXKGZQLJIURIDJZ-UHFFFAOYSA-N
MW315.35 g/mol
LogP4.78
Rot. Bonds2

About 2-(4-fluorophenyl)-4-phenyl-1H-1,3,5-benzotriazepine

2-(4-fluorophenyl)-4-phenyl-1H-1,3,5-benzotriazepine (PubChem CID 23606681) has the molecular formula C20H14FN3 and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-phenyl-1H-1,3,5-benzotriazepine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-phenyl-1H-1,3,5-benzotriazepine
PubChem CID23606681
Molecular FormulaC20H14FN3
Molecular Weight315.35 g/mol
Exact Mass315.12
IUPAC Name2-(4-fluorophenyl)-4-phenyl-1H-1,3,5-benzotriazepine
SMILESFc1ccc(C2=NC(c3ccccc3)=Nc3ccccc3N2)cc1
InChIInChI=1S/C20H14FN3/c21-16-12-10-15(11-13-16)20-23-18-9-5-4-8-17(18)22-19(24-20)14-6-2-1-3-7-14/h1-13H,(H,22,23,24)
InChIKeyXKGZQLJIURIDJZ-UHFFFAOYSA-N
XLogP4.78
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-phenyl-1H-1,3,5-benzotriazepine?
The IUPAC name of 2-(4-fluorophenyl)-4-phenyl-1H-1,3,5-benzotriazepine (CID 23606681) is 2-(4-fluorophenyl)-4-phenyl-1H-1,3,5-benzotriazepine.
What is the SMILES notation for 2-(4-fluorophenyl)-4-phenyl-1H-1,3,5-benzotriazepine?
The canonical SMILES for 2-(4-fluorophenyl)-4-phenyl-1H-1,3,5-benzotriazepine is Fc1ccc(C2=NC(c3ccccc3)=Nc3ccccc3N2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-phenyl-1H-1,3,5-benzotriazepine?
The InChIKey is XKGZQLJIURIDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3/c21-16-12-10-15(11-13-16)20-23-18-9-5-4-8-17(18)22-19(24-20)14-6-2-1-3-7-14/h1-13H,(H,22,23,24).
What are the key properties of 2-(4-fluorophenyl)-4-phenyl-1H-1,3,5-benzotriazepine?
2-(4-fluorophenyl)-4-phenyl-1H-1,3,5-benzotriazepine has a molecular weight of 315.35 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-phenyl-1H-1,3,5-benzotriazepine is sourced from PubChem (CID 23606681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).