2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide

C28H28N4O5 — CID 19055769

About 2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide

2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 19055769) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 19055769
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)C2c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H28N4O5/c1-28(2)14-22-26(24(33)15-28)27(18-7-5-8-19(13-18)32(35)36)31(23-11-4-3-10-21(23)30-22)17-25(34)29-16-20-9-6-12-37-20/h3-13,27,30H,14-17H2,1-2H3,(H,29,34)
• InChIKey: DTLWBUNYTQPSCH-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 117.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide (CID 19055769) is 2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)C2c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is DTLWBUNYTQPSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-28(2)14-22-26(24(33)15-28)27(18-7-5-8-19(13-18)32(35)36)31(23-11-4-3-10-21(23)30-22)17-25(34)29-16-20-9-6-12-37-20/h3-13,27,30H,14-17H2,1-2H3,(H,29,34).

What are the key properties of 2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide?

2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 500.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 19055769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).