2,4-dichloro-N-[4-[9-(2,2,2-trichloroacetyl)-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl]phenyl]benzamide

C28H18Cl5N3O3 — CID 54471267

About 2,4-dichloro-N-[4-[9-(2,2,2-trichloroacetyl)-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl]phenyl]benzamide

2,4-dichloro-N-[4-[9-(2,2,2-trichloroacetyl)-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl]phenyl]benzamide (PubChem CID 54471267) has the molecular formula C28H18Cl5N3O3 and a molecular weight of 621.74 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[9-(2,2,2-trichloroacetyl)-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[4-[9-(2,2,2-trichloroacetyl)-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl]phenyl]benzamide
• PubChem CID: 54471267
• Molecular Formula: C28H18Cl5N3O3
• Molecular Weight: 621.74 g/mol
• Exact Mass: 618.98
• IUPAC Name: 2,4-dichloro-N-[4-[9-(2,2,2-trichloroacetyl)-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl]phenyl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)C2Nc3ccccc3Cn3c(C(=O)C(Cl)(Cl)Cl)ccc32)cc1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H18Cl5N3O3/c29-17-7-10-19(20(30)13-17)27(39)34-18-8-5-15(6-9-18)25(37)24-22-11-12-23(26(38)28(31,32)33)36(22)14-16-3-1-2-4-21(16)35-24/h1-13,24,35H,14H2,(H,34,39)
• InChIKey: XINQQPXHMDCJQI-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-[9-(2,2,2-trichloroacetyl)-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl]phenyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[4-[9-(2,2,2-trichloroacetyl)-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl]phenyl]benzamide (CID 54471267) is 2,4-dichloro-N-[4-[9-(2,2,2-trichloroacetyl)-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl]phenyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[4-[9-(2,2,2-trichloroacetyl)-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl]phenyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[4-[9-(2,2,2-trichloroacetyl)-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl]phenyl]benzamide is O=C(Nc1ccc(C(=O)C2Nc3ccccc3Cn3c(C(=O)C(Cl)(Cl)Cl)ccc32)cc1)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[4-[9-(2,2,2-trichloroacetyl)-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl]phenyl]benzamide?

The InChIKey is XINQQPXHMDCJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl5N3O3/c29-17-7-10-19(20(30)13-17)27(39)34-18-8-5-15(6-9-18)25(37)24-22-11-12-23(26(38)28(31,32)33)36(22)14-16-3-1-2-4-21(16)35-24/h1-13,24,35H,14H2,(H,34,39).

What are the key properties of 2,4-dichloro-N-[4-[9-(2,2,2-trichloroacetyl)-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl]phenyl]benzamide?

2,4-dichloro-N-[4-[9-(2,2,2-trichloroacetyl)-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl]phenyl]benzamide has a molecular weight of 621.74 g/mol, XLogP of 8.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[4-[9-(2,2,2-trichloroacetyl)-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl]phenyl]benzamide is sourced from PubChem (CID 54471267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).