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

C22H18BrClN4 — CID 135425658

IUPAC4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C22H18BrClN4/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)
InChIKeyKBVWIMATDOJKDX-UHFFFAOYSA-N
MW453.77 g/mol
LogP5.60
Rot. Bonds3

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

4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (PubChem CID 135425658) has the molecular formula C22H18BrClN4 and a molecular weight of 453.77 g/mol. Its IUPAC name is 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
PubChem CID135425658
Molecular FormulaC22H18BrClN4
Molecular Weight453.77 g/mol
Exact Mass452.04
IUPAC Name4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C22H18BrClN4/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)
InChIKeyKBVWIMATDOJKDX-UHFFFAOYSA-N
XLogP5.60
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.77
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline with MolForge

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Related Compounds

{4-[2-(4-chlorophenyl)-7-fluoro(3H-benzo[e]1,2,4-triazepin-5-yl)]phenyl}dimeth ylamine
CID 135425485
4-[7-bromo-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
CID 135425657
4-[2-(4-bromophenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
CID 135425664
7-bromo-5-(4-chlorophenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine
CID 135426013
N-(4-bromophenyl)imino-4-chloro-N'-[4-(diethylamino)anilino]benzenecarboximidamide
CID 59112383
(3S)-7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3-methyl-3H-1,4-benzodiazepin-2-imine
CID 149323015
7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3H-1,4-benzodiazepin-2-imine
CID 164112490
{4-[1-(4-Bromophenyl)-3-(4-chlorophenyl)(2-pyrazolin-5-yl)]phenyl}dimethylamin e
CID 20788208
4-[(3S)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 27001119
4-[(3R)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 27001120
4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]aniline
CID 135399365
7-bromo-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135408164

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (CID 135425658) is 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Br)cc32)cc1.
What is the InChIKey of 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The InChIKey is KBVWIMATDOJKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN4/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-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline has a molecular weight of 453.77 g/mol, XLogP of 5.60, 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-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 135425658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).