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

C20H12BrClFN3 — CID 135426013

IUPAC7-bromo-5-(4-chlorophenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine
SMILESFc1ccc(C2=Nc3ccc(Br)cc3C(c3ccc(Cl)cc3)=NN2)cc1
InChIInChI=1S/C20H12BrClFN3/c21-14-5-10-18-17(11-14)19(12-1-6-15(22)7-2-12)25-26-20(24-18)13-3-8-16(23)9-4-13/h1-11H,(H,24,26)
InChIKeyMKEAXBYZYOGWIV-UHFFFAOYSA-N
MW428.69 g/mol
LogP5.68
Rot. Bonds2

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

7-bromo-5-(4-chlorophenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135426013) has the molecular formula C20H12BrClFN3 and a molecular weight of 428.69 g/mol. Its IUPAC name is 7-bromo-5-(4-chlorophenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-bromo-5-(4-chlorophenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine
PubChem CID135426013
Molecular FormulaC20H12BrClFN3
Molecular Weight428.69 g/mol
Exact Mass426.99
IUPAC Name7-bromo-5-(4-chlorophenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine
SMILESFc1ccc(C2=Nc3ccc(Br)cc3C(c3ccc(Cl)cc3)=NN2)cc1
InChIInChI=1S/C20H12BrClFN3/c21-14-5-10-18-17(11-14)19(12-1-6-15(22)7-2-12)25-26-20(24-18)13-3-8-16(23)9-4-13/h1-11H,(H,24,26)
InChIKeyMKEAXBYZYOGWIV-UHFFFAOYSA-N
XLogP5.68
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(4-chlorophenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-bromo-5-(4-chlorophenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine (CID 135426013) is 7-bromo-5-(4-chlorophenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-bromo-5-(4-chlorophenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-bromo-5-(4-chlorophenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine is Fc1ccc(C2=Nc3ccc(Br)cc3C(c3ccc(Cl)cc3)=NN2)cc1.
What is the InChIKey of 7-bromo-5-(4-chlorophenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is MKEAXBYZYOGWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClFN3/c21-14-5-10-18-17(11-14)19(12-1-6-15(22)7-2-12)25-26-20(24-18)13-3-8-16(23)9-4-13/h1-11H,(H,24,26).
What are the key properties of 7-bromo-5-(4-chlorophenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine?
7-bromo-5-(4-chlorophenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 428.69 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(4-chlorophenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135426013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).