2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide

C26H18Cl3N3O2 — CID 70344026

About 2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide

2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide (PubChem CID 70344026) has the molecular formula C26H18Cl3N3O2 and a molecular weight of 510.81 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide
• PubChem CID: 70344026
• Molecular Formula: C26H18Cl3N3O2
• Molecular Weight: 510.81 g/mol
• Exact Mass: 509.05
• IUPAC Name: 2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1Cl)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H18Cl3N3O2/c27-18-8-9-20(21(28)13-18)25(33)30-23-10-7-16(12-22(23)29)26(34)32-15-19-5-3-11-31(19)14-17-4-1-2-6-24(17)32/h1-13H,14-15H2,(H,30,33)
• InChIKey: SVKURZKBROJXKF-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.81
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide (CID 70344026) is 2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1Cl)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide?

The InChIKey is SVKURZKBROJXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl3N3O2/c27-18-8-9-20(21(28)13-18)25(33)30-23-10-7-16(12-22(23)29)26(34)32-15-19-5-3-11-31(19)14-17-4-1-2-6-24(17)32/h1-13H,14-15H2,(H,30,33).

What are the key properties of 2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide?

2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide has a molecular weight of 510.81 g/mol, XLogP of 6.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide is sourced from PubChem (CID 70344026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).