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

C21H16FN3 — CID 135403265

IUPAC7-fluoro-2-(4-methylphenyl)-5-phenyl-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C2=Nc3ccc(F)cc3C(c3ccccc3)=NN2)cc1
InChIInChI=1S/C21H16FN3/c1-14-7-9-16(10-8-14)21-23-19-12-11-17(22)13-18(19)20(24-25-21)15-5-3-2-4-6-15/h2-13H,1H3,(H,23,25)
InChIKeyPUSDCJXMARUDHI-UHFFFAOYSA-N
MW329.38 g/mol
LogP4.57
Rot. Bonds2

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

7-fluoro-2-(4-methylphenyl)-5-phenyl-3H-1,3,4-benzotriazepine (PubChem CID 135403265) has the molecular formula C21H16FN3 and a molecular weight of 329.38 g/mol. Its IUPAC name is 7-fluoro-2-(4-methylphenyl)-5-phenyl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-fluoro-2-(4-methylphenyl)-5-phenyl-3H-1,3,4-benzotriazepine
PubChem CID135403265
Molecular FormulaC21H16FN3
Molecular Weight329.38 g/mol
Exact Mass329.13
IUPAC Name7-fluoro-2-(4-methylphenyl)-5-phenyl-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C2=Nc3ccc(F)cc3C(c3ccccc3)=NN2)cc1
InChIInChI=1S/C21H16FN3/c1-14-7-9-16(10-8-14)21-23-19-12-11-17(22)13-18(19)20(24-25-21)15-5-3-2-4-6-15/h2-13H,1H3,(H,23,25)
InChIKeyPUSDCJXMARUDHI-UHFFFAOYSA-N
XLogP4.57
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(4-methylphenyl)-5-phenyl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-fluoro-2-(4-methylphenyl)-5-phenyl-3H-1,3,4-benzotriazepine (CID 135403265) is 7-fluoro-2-(4-methylphenyl)-5-phenyl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-fluoro-2-(4-methylphenyl)-5-phenyl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-fluoro-2-(4-methylphenyl)-5-phenyl-3H-1,3,4-benzotriazepine is Cc1ccc(C2=Nc3ccc(F)cc3C(c3ccccc3)=NN2)cc1.
What is the InChIKey of 7-fluoro-2-(4-methylphenyl)-5-phenyl-3H-1,3,4-benzotriazepine?
The InChIKey is PUSDCJXMARUDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3/c1-14-7-9-16(10-8-14)21-23-19-12-11-17(22)13-18(19)20(24-25-21)15-5-3-2-4-6-15/h2-13H,1H3,(H,23,25).
What are the key properties of 7-fluoro-2-(4-methylphenyl)-5-phenyl-3H-1,3,4-benzotriazepine?
7-fluoro-2-(4-methylphenyl)-5-phenyl-3H-1,3,4-benzotriazepine has a molecular weight of 329.38 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(4-methylphenyl)-5-phenyl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135403265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).