1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine

C28H26ClN7 — CID 70159122

IUPAC1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine
SMILESC1=Cc2ccccc2NN=C1.CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H18ClN5.C9H8N2/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18;1-2-6-9-8(4-1)5-3-7-10-11-9/h3-10H,11-12H2,1-2H3;1-7,11H
InChIKeyGZYWCFNAWCYBTI-UHFFFAOYSA-N
MW496.02 g/mol
LogP5.44
Rot. Bonds3

About 1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine

1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine (PubChem CID 70159122) has the molecular formula C28H26ClN7 and a molecular weight of 496.02 g/mol. Its IUPAC name is 1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine
PubChem CID70159122
Molecular FormulaC28H26ClN7
Molecular Weight496.02 g/mol
Exact Mass495.19
IUPAC Name1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine
SMILESC1=Cc2ccccc2NN=C1.CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H18ClN5.C9H8N2/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18;1-2-6-9-8(4-1)5-3-7-10-11-9/h3-10H,11-12H2,1-2H3;1-7,11H
InChIKeyGZYWCFNAWCYBTI-UHFFFAOYSA-N
XLogP5.44
TPSA70.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.02
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine?
The IUPAC name of 1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine (CID 70159122) is 1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine?
The canonical SMILES for 1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine is C1=Cc2ccccc2NN=C1.CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2.
What is the InChIKey of 1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine?
The InChIKey is GZYWCFNAWCYBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5.C9H8N2/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18;1-2-6-9-8(4-1)5-3-7-10-11-9/h3-10H,11-12H2,1-2H3;1-7,11H.
What are the key properties of 1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine?
1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine has a molecular weight of 496.02 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 70159122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).