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

C30H37N5O5 — CID 19055777

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

2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 19055777) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 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-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)acetamide
• PubChem CID: 19055777
• Molecular Formula: C30H37N5O5
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.28
• IUPAC Name: 2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-morpholin-4-ylpropyl)acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCCN1CCOCC1)C2c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C30H37N5O5/c1-30(2)18-24-28(26(36)19-30)29(21-7-5-8-22(17-21)35(38)39)34(25-10-4-3-9-23(25)32-24)20-27(37)31-11-6-12-33-13-15-40-16-14-33/h3-5,7-10,17,29,32H,6,11-16,18-20H2,1-2H3,(H,31,37)
• InChIKey: YDWKOZCUIWDMOV-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 117.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)acetamide (CID 19055777) is 2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCCN1CCOCC1)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-(3-morpholin-4-ylpropyl)acetamide?

The InChIKey is YDWKOZCUIWDMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-30(2)18-24-28(26(36)19-30)29(21-7-5-8-22(17-21)35(38)39)34(25-10-4-3-9-23(25)32-24)20-27(37)31-11-6-12-33-13-15-40-16-14-33/h3-5,7-10,17,29,32H,6,11-16,18-20H2,1-2H3,(H,31,37).

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-(3-morpholin-4-ylpropyl)acetamide?

2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 547.66 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 19055777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).