2,2-dichloro-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone

C23H22Cl2N2O2 — CID 42742112

About 2,2-dichloro-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone

2,2-dichloro-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone (PubChem CID 42742112) has the molecular formula C23H22Cl2N2O2 and a molecular weight of 429.35 g/mol. Its IUPAC name is 2,2-dichloro-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2,2-dichloro-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
• PubChem CID: 42742112
• Molecular Formula: C23H22Cl2N2O2
• Molecular Weight: 429.35 g/mol
• Exact Mass: 428.11
• IUPAC Name: 2,2-dichloro-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
• SMILES: O=C(C(Cl)Cl)N1CCCn2cccc2C1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C23H22Cl2N2O2/c24-22(25)23(28)27-15-5-14-26-13-4-8-20(26)21(27)18-9-11-19(12-10-18)29-16-17-6-2-1-3-7-17/h1-4,6-13,21-22H,5,14-16H2
• InChIKey: DUQOULBNELSSMM-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 34.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.35
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone?

The IUPAC name of 2,2-dichloro-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone (CID 42742112) is 2,2-dichloro-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone.

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

The canonical SMILES for 2,2-dichloro-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone is O=C(C(Cl)Cl)N1CCCn2cccc2C1c1ccc(OCc2ccccc2)cc1.

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

The InChIKey is DUQOULBNELSSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O2/c24-22(25)23(28)27-15-5-14-26-13-4-8-20(26)21(27)18-9-11-19(12-10-18)29-16-17-6-2-1-3-7-17/h1-4,6-13,21-22H,5,14-16H2.

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

2,2-dichloro-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone has a molecular weight of 429.35 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone is sourced from PubChem (CID 42742112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).