2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C24H27N3O2 — CID 46032612

About 2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46032612) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

• Compound Name: 2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
• PubChem CID: 46032612
• Molecular Formula: C24H27N3O2
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.21
• IUPAC Name: 2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
• SMILES: CC(C)c1ccc(C2c3cccn3CCCN2Cc2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C24H27N3O2/c1-18(2)20-9-11-21(12-10-20)24-23-8-4-13-25(23)14-5-15-26(24)17-19-6-3-7-22(16-19)27(28)29/h3-4,6-13,16,18,24H,5,14-15,17H2,1-2H3
• InChIKey: JCAGUDKLAZTTCV-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 51.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?

The IUPAC name of 2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46032612) is 2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

What is the SMILES notation for 2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?

The canonical SMILES for 2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CC(C)c1ccc(C2c3cccn3CCCN2Cc2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?

The InChIKey is JCAGUDKLAZTTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-18(2)20-9-11-21(12-10-20)24-23-8-4-13-25(23)14-5-15-26(24)17-19-6-3-7-22(16-19)27(28)29/h3-4,6-13,16,18,24H,5,14-15,17H2,1-2H3.

What are the key properties of 2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?

2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 389.50 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46032612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).