2-(2-chloro-8,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride

C18H22Cl2N4O — CID 110180660

IUPAC2-(2-chloro-8,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride
SMILESCc1ccc2c(c1)C(=O)N(CC[NH+](C)C)c1ccc(Cl)nc1N2C.[Cl-]
InChIInChI=1S/C18H21ClN4O.ClH/c1-12-5-6-14-13(11-12)18(24)23(10-9-21(2)3)15-7-8-16(19)20-17(15)22(14)4;/h5-8,11H,9-10H2,1-4H3;1H
InChIKeyPZEIEELRVVSJFY-UHFFFAOYSA-N
MW381.31 g/mol
LogP-1.08
Rot. Bonds3

About 2-(2-chloro-8,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride

2-(2-chloro-8,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride (PubChem CID 110180660) has the molecular formula C18H22Cl2N4O and a molecular weight of 381.31 g/mol. Its IUPAC name is 2-(2-chloro-8,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-(2-chloro-8,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride
PubChem CID110180660
Molecular FormulaC18H22Cl2N4O
Molecular Weight381.31 g/mol
Exact Mass380.12
IUPAC Name2-(2-chloro-8,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride
SMILESCc1ccc2c(c1)C(=O)N(CC[NH+](C)C)c1ccc(Cl)nc1N2C.[Cl-]
InChIInChI=1S/C18H21ClN4O.ClH/c1-12-5-6-14-13(11-12)18(24)23(10-9-21(2)3)15-7-8-16(19)20-17(15)22(14)4;/h5-8,11H,9-10H2,1-4H3;1H
InChIKeyPZEIEELRVVSJFY-UHFFFAOYSA-N
XLogP-1.08
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-(2-chloro-8,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-8,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride?
The IUPAC name of 2-(2-chloro-8,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride (CID 110180660) is 2-(2-chloro-8,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride.
What is the SMILES notation for 2-(2-chloro-8,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride?
The canonical SMILES for 2-(2-chloro-8,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride is Cc1ccc2c(c1)C(=O)N(CC[NH+](C)C)c1ccc(Cl)nc1N2C.[Cl-].
What is the InChIKey of 2-(2-chloro-8,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride?
The InChIKey is PZEIEELRVVSJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O.ClH/c1-12-5-6-14-13(11-12)18(24)23(10-9-21(2)3)15-7-8-16(19)20-17(15)22(14)4;/h5-8,11H,9-10H2,1-4H3;1H.
What are the key properties of 2-(2-chloro-8,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride?
2-(2-chloro-8,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride has a molecular weight of 381.31 g/mol, XLogP of -1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-8,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride is sourced from PubChem (CID 110180660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).