4-[7-bromo-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline

C22H18BrFN4 — CID 135425657

IUPAC4-[7-bromo-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C22H18BrFN4/c1-28(2)18-10-5-14(6-11-18)21-19-13-16(23)7-12-20(19)25-22(27-26-21)15-3-8-17(24)9-4-15/h3-13H,1-2H3,(H,25,27)
InChIKeyWRCFBOMJRAUCNS-UHFFFAOYSA-N
MW437.32 g/mol
LogP5.09
Rot. Bonds3

About 4-[7-bromo-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline

4-[7-bromo-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (PubChem CID 135425657) has the molecular formula C22H18BrFN4 and a molecular weight of 437.32 g/mol. Its IUPAC name is 4-[7-bromo-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[7-bromo-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
PubChem CID135425657
Molecular FormulaC22H18BrFN4
Molecular Weight437.32 g/mol
Exact Mass436.07
IUPAC Name4-[7-bromo-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C22H18BrFN4/c1-28(2)18-10-5-14(6-11-18)21-19-13-16(23)7-12-20(19)25-22(27-26-21)15-3-8-17(24)9-4-15/h3-13H,1-2H3,(H,25,27)
InChIKeyWRCFBOMJRAUCNS-UHFFFAOYSA-N
XLogP5.09
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.32
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[7-bromo-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (CID 135425657) is 4-[7-bromo-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[7-bromo-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[7-bromo-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(Br)cc32)cc1.
What is the InChIKey of 4-[7-bromo-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The InChIKey is WRCFBOMJRAUCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN4/c1-28(2)18-10-5-14(6-11-18)21-19-13-16(23)7-12-20(19)25-22(27-26-21)15-3-8-17(24)9-4-15/h3-13H,1-2H3,(H,25,27).
What are the key properties of 4-[7-bromo-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
4-[7-bromo-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline has a molecular weight of 437.32 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 135425657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).