1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

hydron;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dichloride

2.1.2 InChI

InChI=1S/C19H21N5O2.2ClH/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24;;/h2-8H,9-13H2,1H3,(H,21,26);2*1H

2.1.3 InChI Key

FFNMBRCFFADNAO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

[H+].[H+].CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4.[Cl-].[Cl-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chebi:32014

2. Akos015896140

2.3 Create Date

2008-09-03

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₃Cl₂N₅O₂
Molecular Weight	424.3 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	423.1228804 g/mol
Monoisotopic Mass	423.1228804 g/mol
Topological Polar Surface Area	68.8 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	534
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5

Pirenzepine Hydrochloride