7-chloro-N,5-bis(4-chlorophenyl)-3H-1,4-benzodiazepin-2-amine

C21H14Cl3N3 — CID 10938590

IUPAC7-chloro-N,5-bis(4-chlorophenyl)-3H-1,4-benzodiazepin-2-amine
SMILESClc1ccc(NC2=Nc3ccc(Cl)cc3C(c3ccc(Cl)cc3)=NC2)cc1
InChIInChI=1S/C21H14Cl3N3/c22-14-3-1-13(2-4-14)21-18-11-16(24)7-10-19(18)27-20(12-25-21)26-17-8-5-15(23)6-9-17/h1-11H,12H2,(H,26,27)
InChIKeyJZVQGAJOGWTEAU-UHFFFAOYSA-N
MW414.72 g/mol
LogP6.64
Rot. Bonds2

About 7-chloro-N,5-bis(4-chlorophenyl)-3H-1,4-benzodiazepin-2-amine

7-chloro-N,5-bis(4-chlorophenyl)-3H-1,4-benzodiazepin-2-amine (PubChem CID 10938590) has the molecular formula C21H14Cl3N3 and a molecular weight of 414.72 g/mol. Its IUPAC name is 7-chloro-N,5-bis(4-chlorophenyl)-3H-1,4-benzodiazepin-2-amine.

Molecular Properties

Compound Name7-chloro-N,5-bis(4-chlorophenyl)-3H-1,4-benzodiazepin-2-amine
PubChem CID10938590
Molecular FormulaC21H14Cl3N3
Molecular Weight414.72 g/mol
Exact Mass413.03
IUPAC Name7-chloro-N,5-bis(4-chlorophenyl)-3H-1,4-benzodiazepin-2-amine
SMILESClc1ccc(NC2=Nc3ccc(Cl)cc3C(c3ccc(Cl)cc3)=NC2)cc1
InChIInChI=1S/C21H14Cl3N3/c22-14-3-1-13(2-4-14)21-18-11-16(24)7-10-19(18)27-20(12-25-21)26-17-8-5-15(23)6-9-17/h1-11H,12H2,(H,26,27)
InChIKeyJZVQGAJOGWTEAU-UHFFFAOYSA-N
XLogP6.64
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N,5-bis(4-chlorophenyl)-3H-1,4-benzodiazepin-2-amine?
The IUPAC name of 7-chloro-N,5-bis(4-chlorophenyl)-3H-1,4-benzodiazepin-2-amine (CID 10938590) is 7-chloro-N,5-bis(4-chlorophenyl)-3H-1,4-benzodiazepin-2-amine.
What is the SMILES notation for 7-chloro-N,5-bis(4-chlorophenyl)-3H-1,4-benzodiazepin-2-amine?
The canonical SMILES for 7-chloro-N,5-bis(4-chlorophenyl)-3H-1,4-benzodiazepin-2-amine is Clc1ccc(NC2=Nc3ccc(Cl)cc3C(c3ccc(Cl)cc3)=NC2)cc1.
What is the InChIKey of 7-chloro-N,5-bis(4-chlorophenyl)-3H-1,4-benzodiazepin-2-amine?
The InChIKey is JZVQGAJOGWTEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3N3/c22-14-3-1-13(2-4-14)21-18-11-16(24)7-10-19(18)27-20(12-25-21)26-17-8-5-15(23)6-9-17/h1-11H,12H2,(H,26,27).
What are the key properties of 7-chloro-N,5-bis(4-chlorophenyl)-3H-1,4-benzodiazepin-2-amine?
7-chloro-N,5-bis(4-chlorophenyl)-3H-1,4-benzodiazepin-2-amine has a molecular weight of 414.72 g/mol, XLogP of 6.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N,5-bis(4-chlorophenyl)-3H-1,4-benzodiazepin-2-amine is sourced from PubChem (CID 10938590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).