N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-(4-morpholin-4-ylphenyl)-3,4-dihydro-2-benzazepin-8-yl]-3-nitrobenzamide

C33H38N4O5 — CID 176659607

About N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-(4-morpholin-4-ylphenyl)-3,4-dihydro-2-benzazepin-8-yl]-3-nitrobenzamide

N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-(4-morpholin-4-ylphenyl)-3,4-dihydro-2-benzazepin-8-yl]-3-nitrobenzamide (PubChem CID 176659607) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-(4-morpholin-4-ylphenyl)-3,4-dihydro-2-benzazepin-8-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-(4-morpholin-4-ylphenyl)-3,4-dihydro-2-benzazepin-8-yl]-3-nitrobenzamide
• PubChem CID: 176659607
• Molecular Formula: C33H38N4O5
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.28
• IUPAC Name: N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-(4-morpholin-4-ylphenyl)-3,4-dihydro-2-benzazepin-8-yl]-3-nitrobenzamide
• SMILES: CC1CC=c2cc(-c3ccc(N4CCOCC4)cc3)c(NC(=O)c3cccc([N+](=O)[O-])c3)cc2=CN1CCC(C)(C)O
• InChI: InChI=1S/C33H38N4O5/c1-23-7-8-25-20-30(24-9-11-28(12-10-24)35-15-17-42-18-16-35)31(21-27(25)22-36(23)14-13-33(2,3)39)34-32(38)26-5-4-6-29(19-26)37(40)41/h4-6,8-12,19-23,39H,7,13-18H2,1-3H3,(H,34,38)
• InChIKey: NQMDPWBENLDESV-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 108.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	4.12
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 N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-(4-morpholin-4-ylphenyl)-3,4-dihydro-2-benzazepin-8-yl]-3-nitrobenzamide?

The IUPAC name of N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-(4-morpholin-4-ylphenyl)-3,4-dihydro-2-benzazepin-8-yl]-3-nitrobenzamide (CID 176659607) is N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-(4-morpholin-4-ylphenyl)-3,4-dihydro-2-benzazepin-8-yl]-3-nitrobenzamide.

What is the SMILES notation for N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-(4-morpholin-4-ylphenyl)-3,4-dihydro-2-benzazepin-8-yl]-3-nitrobenzamide?

The canonical SMILES for N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-(4-morpholin-4-ylphenyl)-3,4-dihydro-2-benzazepin-8-yl]-3-nitrobenzamide is CC1CC=c2cc(-c3ccc(N4CCOCC4)cc3)c(NC(=O)c3cccc([N+](=O)[O-])c3)cc2=CN1CCC(C)(C)O.

What is the InChIKey of N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-(4-morpholin-4-ylphenyl)-3,4-dihydro-2-benzazepin-8-yl]-3-nitrobenzamide?

The InChIKey is NQMDPWBENLDESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-23-7-8-25-20-30(24-9-11-28(12-10-24)35-15-17-42-18-16-35)31(21-27(25)22-36(23)14-13-33(2,3)39)34-32(38)26-5-4-6-29(19-26)37(40)41/h4-6,8-12,19-23,39H,7,13-18H2,1-3H3,(H,34,38).

What are the key properties of N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-(4-morpholin-4-ylphenyl)-3,4-dihydro-2-benzazepin-8-yl]-3-nitrobenzamide?

N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-(4-morpholin-4-ylphenyl)-3,4-dihydro-2-benzazepin-8-yl]-3-nitrobenzamide has a molecular weight of 570.69 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-(4-morpholin-4-ylphenyl)-3,4-dihydro-2-benzazepin-8-yl]-3-nitrobenzamide is sourced from PubChem (CID 176659607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).