6-(4-tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

C24H25ClFN3O2S — CID 59618710

IUPAC6-(4-tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1cc(F)c(Cl)nc1N2
InChIInChI=1S/C24H25ClFN3O2S/c1-14-6-11-20-21(15(14)2)29(13-16-12-19(26)22(25)28-23(16)27-20)32(30,31)18-9-7-17(8-10-18)24(3,4)5/h6-12H,13H2,1-5H3,(H,27,28)
InChIKeyZKROOAYEQKFVCJ-UHFFFAOYSA-N
MW474.00 g/mol
LogP6.24
Rot. Bonds2

About 6-(4-tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

6-(4-tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (PubChem CID 59618710) has the molecular formula C24H25ClFN3O2S and a molecular weight of 474.00 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
PubChem CID59618710
Molecular FormulaC24H25ClFN3O2S
Molecular Weight474.00 g/mol
Exact Mass473.13
IUPAC Name6-(4-tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1cc(F)c(Cl)nc1N2
InChIInChI=1S/C24H25ClFN3O2S/c1-14-6-11-20-21(15(14)2)29(13-16-12-19(26)22(25)28-23(16)27-20)32(30,31)18-9-7-17(8-10-18)24(3,4)5/h6-12H,13H2,1-5H3,(H,27,28)
InChIKeyZKROOAYEQKFVCJ-UHFFFAOYSA-N
XLogP6.24
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(4-tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine 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 6-(4-tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (CID 59618710) is 6-(4-tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.
What is the SMILES notation for 6-(4-tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The canonical SMILES for 6-(4-tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1cc(F)c(Cl)nc1N2.
What is the InChIKey of 6-(4-tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The InChIKey is ZKROOAYEQKFVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O2S/c1-14-6-11-20-21(15(14)2)29(13-16-12-19(26)22(25)28-23(16)27-20)32(30,31)18-9-7-17(8-10-18)24(3,4)5/h6-12H,13H2,1-5H3,(H,27,28).
What are the key properties of 6-(4-tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
6-(4-tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine has a molecular weight of 474.00 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is sourced from PubChem (CID 59618710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).