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

C33H32FN5O4 — CID 19055842

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

2-[9,9-dimethyl-6-(4-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide (PubChem CID 19055842) has the molecular formula C33H32FN5O4 and a molecular weight of 581.65 g/mol. Its IUPAC name is 2-[9,9-dimethyl-6-(4-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[9,9-dimethyl-6-(4-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 19055842
• Molecular Formula: C33H32FN5O4
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.24
• IUPAC Name: 2-[9,9-dimethyl-6-(4-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]c3ccc(F)cc13)C2c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C33H32FN5O4/c1-33(2)16-27-31(29(40)17-33)32(20-7-10-23(11-8-20)39(42)43)38(28-6-4-3-5-26(28)37-27)19-30(41)35-14-13-21-18-36-25-12-9-22(34)15-24(21)25/h3-12,15,18,32,36-37H,13-14,16-17,19H2,1-2H3,(H,35,41)
• InChIKey: DDZLESUQHCSOIZ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 120.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(4-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of 2-[9,9-dimethyl-6-(4-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide (CID 19055842) is 2-[9,9-dimethyl-6-(4-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide.

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

The canonical SMILES for 2-[9,9-dimethyl-6-(4-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]c3ccc(F)cc13)C2c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is DDZLESUQHCSOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O4/c1-33(2)16-27-31(29(40)17-33)32(20-7-10-23(11-8-20)39(42)43)38(28-6-4-3-5-26(28)37-27)19-30(41)35-14-13-21-18-36-25-12-9-22(34)15-24(21)25/h3-12,15,18,32,36-37H,13-14,16-17,19H2,1-2H3,(H,35,41).

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

2-[9,9-dimethyl-6-(4-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide has a molecular weight of 581.65 g/mol, XLogP of 6.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9,9-dimethyl-6-(4-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 19055842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).