2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide

C26H17Cl4N3O2 — CID 70344154

About 2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide

2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide (PubChem CID 70344154) has the molecular formula C26H17Cl4N3O2 and a molecular weight of 545.25 g/mol. Its IUPAC name is 2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide
• PubChem CID: 70344154
• Molecular Formula: C26H17Cl4N3O2
• Molecular Weight: 545.25 g/mol
• Exact Mass: 543.01
• IUPAC Name: 2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1Cl)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C26H17Cl4N3O2/c27-19-8-3-7-17(22(19)28)25(34)31-20-11-10-18(23(29)24(20)30)26(35)33-14-16-6-4-12-32(16)13-15-5-1-2-9-21(15)33/h1-12H,13-14H2,(H,31,34)
• InChIKey: ZQSKNLZUONIXDK-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.25
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide?

The IUPAC name of 2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide (CID 70344154) is 2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide.

What is the SMILES notation for 2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide?

The canonical SMILES for 2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1Cl)c1cccc(Cl)c1Cl.

What is the InChIKey of 2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide?

The InChIKey is ZQSKNLZUONIXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl4N3O2/c27-19-8-3-7-17(22(19)28)25(34)31-20-11-10-18(23(29)24(20)30)26(35)33-14-16-6-4-12-32(16)13-15-5-1-2-9-21(15)33/h1-12H,13-14H2,(H,31,34).

What are the key properties of 2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide?

2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide has a molecular weight of 545.25 g/mol, XLogP of 7.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide is sourced from PubChem (CID 70344154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).