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

C22H18ClFN4 — CID 135425485

IUPAC4-[2-(4-chlorophenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(F)cc32)cc1
InChIInChI=1S/C22H18ClFN4/c1-28(2)18-10-5-14(6-11-18)21-19-13-17(24)9-12-20(19)25-22(27-26-21)15-3-7-16(23)8-4-15/h3-13H,1-2H3,(H,25,27)
InChIKeyVYIXIQOKOBSBGV-UHFFFAOYSA-N
MW392.87 g/mol
LogP4.98
Rot. Bonds3

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

4-[2-(4-chlorophenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (PubChem CID 135425485) has the molecular formula C22H18ClFN4 and a molecular weight of 392.87 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
PubChem CID135425485
Molecular FormulaC22H18ClFN4
Molecular Weight392.87 g/mol
Exact Mass392.12
IUPAC Name4-[2-(4-chlorophenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(F)cc32)cc1
InChIInChI=1S/C22H18ClFN4/c1-28(2)18-10-5-14(6-11-18)21-19-13-17(24)9-12-20(19)25-22(27-26-21)15-3-7-16(23)8-4-15/h3-13H,1-2H3,(H,25,27)
InChIKeyVYIXIQOKOBSBGV-UHFFFAOYSA-N
XLogP4.98
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(4-chlorophenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (CID 135425485) is 4-[2-(4-chlorophenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(4-chlorophenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(F)cc32)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The InChIKey is VYIXIQOKOBSBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4/c1-28(2)18-10-5-14(6-11-18)21-19-13-17(24)9-12-20(19)25-22(27-26-21)15-3-7-16(23)8-4-15/h3-13H,1-2H3,(H,25,27).
What are the key properties of 4-[2-(4-chlorophenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
4-[2-(4-chlorophenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline has a molecular weight of 392.87 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 135425485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).