7-bromo-2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine

C21H15BrFN3 — CID 135425955

IUPAC7-bromo-2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C21H15BrFN3/c1-13-2-4-14(5-3-13)20-18-12-16(22)8-11-19(18)24-21(26-25-20)15-6-9-17(23)10-7-15/h2-12H,1H3,(H,24,26)
InChIKeyKCLBACGZIRLCCB-UHFFFAOYSA-N
MW408.27 g/mol
LogP5.33
Rot. Bonds2

About 7-bromo-2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine

7-bromo-2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135425955) has the molecular formula C21H15BrFN3 and a molecular weight of 408.27 g/mol. Its IUPAC name is 7-bromo-2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-bromo-2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135425955
Molecular FormulaC21H15BrFN3
Molecular Weight408.27 g/mol
Exact Mass407.04
IUPAC Name7-bromo-2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C21H15BrFN3/c1-13-2-4-14(5-3-13)20-18-12-16(22)8-11-19(18)24-21(26-25-20)15-6-9-17(23)10-7-15/h2-12H,1H3,(H,24,26)
InChIKeyKCLBACGZIRLCCB-UHFFFAOYSA-N
XLogP5.33
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.27
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-bromo-2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine (CID 135425955) is 7-bromo-2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-bromo-2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-bromo-2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine is Cc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(Br)cc32)cc1.
What is the InChIKey of 7-bromo-2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is KCLBACGZIRLCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFN3/c1-13-2-4-14(5-3-13)20-18-12-16(22)8-11-19(18)24-21(26-25-20)15-6-9-17(23)10-7-15/h2-12H,1H3,(H,24,26).
What are the key properties of 7-bromo-2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
7-bromo-2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 408.27 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).