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

C22H19FN4 — CID 135408264

IUPAC4-[2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccccc32)cc1
InChIInChI=1S/C22H19FN4/c1-27(2)18-13-9-15(10-14-18)21-19-5-3-4-6-20(19)24-22(26-25-21)16-7-11-17(23)12-8-16/h3-14H,1-2H3,(H,24,26)
InChIKeyAKKNFIQSKYJRKW-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.33
Rot. Bonds3

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

4-[2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (PubChem CID 135408264) has the molecular formula C22H19FN4 and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
PubChem CID135408264
Molecular FormulaC22H19FN4
Molecular Weight358.42 g/mol
Exact Mass358.16
IUPAC Name4-[2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccccc32)cc1
InChIInChI=1S/C22H19FN4/c1-27(2)18-13-9-15(10-14-18)21-19-5-3-4-6-20(19)24-22(26-25-21)16-7-11-17(23)12-8-16/h3-14H,1-2H3,(H,24,26)
InChIKeyAKKNFIQSKYJRKW-UHFFFAOYSA-N
XLogP4.33
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (CID 135408264) is 4-[2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccccc32)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The InChIKey is AKKNFIQSKYJRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4/c1-27(2)18-13-9-15(10-14-18)21-19-5-3-4-6-20(19)24-22(26-25-21)16-7-11-17(23)12-8-16/h3-14H,1-2H3,(H,24,26).
What are the key properties of 4-[2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
4-[2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline has a molecular weight of 358.42 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 135408264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).