2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide

C26H20ClN5O2 — CID 22100018

About 2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide

2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide (PubChem CID 22100018) has the molecular formula C26H20ClN5O2 and a molecular weight of 469.93 g/mol. Its IUPAC name is 2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide
• PubChem CID: 22100018
• Molecular Formula: C26H20ClN5O2
• Molecular Weight: 469.93 g/mol
• Exact Mass: 469.13
• IUPAC Name: 2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2cccnc2Cl)ccc1C(=O)N1Cc2ccccc2Nc2ncccc21
• InChI: InChI=1S/C26H20ClN5O2/c1-16-14-18(30-25(33)20-7-4-12-28-23(20)27)10-11-19(16)26(34)32-15-17-6-2-3-8-21(17)31-24-22(32)9-5-13-29-24/h2-14H,15H2,1H3,(H,29,31)(H,30,33)
• InChIKey: FXZYBRUZEIKKPR-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.93
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide (CID 22100018) is 2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide is Cc1cc(NC(=O)c2cccnc2Cl)ccc1C(=O)N1Cc2ccccc2Nc2ncccc21.

What is the InChIKey of 2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide?

The InChIKey is FXZYBRUZEIKKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O2/c1-16-14-18(30-25(33)20-7-4-12-28-23(20)27)10-11-19(16)26(34)32-15-17-6-2-3-8-21(17)31-24-22(32)9-5-13-29-24/h2-14H,15H2,1H3,(H,29,31)(H,30,33).

What are the key properties of 2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide?

2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide has a molecular weight of 469.93 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 22100018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).