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

C21H20N4O4 — CID 93231816

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

(1R)-1-(4-nitrophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93231816) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is (1R)-1-(4-nitrophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

• Compound Name: (1R)-1-(4-nitrophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
• PubChem CID: 93231816
• Molecular Formula: C21H20N4O4
• Molecular Weight: 392.42 g/mol
• Exact Mass: 392.15
• IUPAC Name: (1R)-1-(4-nitrophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
• SMILES: O=[N+]([O-])c1ccc([C@@H]2c3cccn3CCCN2Cc2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C21H20N4O4/c26-24(27)18-9-7-17(8-10-18)21-20-6-2-11-22(20)12-3-13-23(21)15-16-4-1-5-19(14-16)25(28)29/h1-2,4-11,14,21H,3,12-13,15H2/t21-/m1/s1
• InChIKey: DDEORTKNVKVSBV-OAQYLSRUSA-N
• XLogP: 4.30
• TPSA: 94.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.42
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
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 (1R)-1-(4-nitrophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?

The IUPAC name of (1R)-1-(4-nitrophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93231816) is (1R)-1-(4-nitrophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

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

The canonical SMILES for (1R)-1-(4-nitrophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is O=[N+]([O-])c1ccc([C@@H]2c3cccn3CCCN2Cc2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is DDEORTKNVKVSBV-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20N4O4/c26-24(27)18-9-7-17(8-10-18)21-20-6-2-11-22(20)12-3-13-23(21)15-16-4-1-5-19(14-16)25(28)29/h1-2,4-11,14,21H,3,12-13,15H2/t21-/m1/s1.

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

(1R)-1-(4-nitrophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 392.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(4-nitrophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93231816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).