(4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone

C29H27N3O4 — CID 3438192

About (4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone

(4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone (PubChem CID 3438192) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.

Molecular Properties

• Compound Name: (4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
• PubChem CID: 3438192
• Molecular Formula: C29H27N3O4
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.20
• IUPAC Name: (4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
• SMILES: Cc1ccc(C(=O)N2CCCn3cccc3C2c2ccc(OCc3ccccc3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H27N3O4/c1-21-10-11-24(19-27(21)32(34)35)29(33)31-18-6-17-30-16-5-9-26(30)28(31)23-12-14-25(15-13-23)36-20-22-7-3-2-4-8-22/h2-5,7-16,19,28H,6,17-18,20H2,1H3
• InChIKey: CIUZZVUVKGBHGY-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 77.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?

The IUPAC name of (4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone (CID 3438192) is (4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.

What is the SMILES notation for (4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?

The canonical SMILES for (4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is Cc1ccc(C(=O)N2CCCn3cccc3C2c2ccc(OCc3ccccc3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of (4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?

The InChIKey is CIUZZVUVKGBHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-21-10-11-24(19-27(21)32(34)35)29(33)31-18-6-17-30-16-5-9-26(30)28(31)23-12-14-25(15-13-23)36-20-22-7-3-2-4-8-22/h2-5,7-16,19,28H,6,17-18,20H2,1H3.

What are the key properties of (4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?

(4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone has a molecular weight of 481.55 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is sourced from PubChem (CID 3438192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).