4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol

C21H20Cl2N2O — CID 42845455

About 4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol

4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (PubChem CID 42845455) has the molecular formula C21H20Cl2N2O and a molecular weight of 387.31 g/mol. Its IUPAC name is 4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.

Molecular Properties

• Compound Name: 4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
• PubChem CID: 42845455
• Molecular Formula: C21H20Cl2N2O
• Molecular Weight: 387.31 g/mol
• Exact Mass: 386.10
• IUPAC Name: 4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
• SMILES: Oc1ccc(Cl)cc1CN1CCCn2cccc2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C21H20Cl2N2O/c22-17-6-4-15(5-7-17)21-19-3-1-10-24(19)11-2-12-25(21)14-16-13-18(23)8-9-20(16)26/h1,3-10,13,21,26H,2,11-12,14H2
• InChIKey: NUYOQDUZRJSSBK-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 28.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.31
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?

The IUPAC name of 4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (CID 42845455) is 4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.

What is the SMILES notation for 4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?

The canonical SMILES for 4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is Oc1ccc(Cl)cc1CN1CCCn2cccc2C1c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?

The InChIKey is NUYOQDUZRJSSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O/c22-17-6-4-15(5-7-17)21-19-3-1-10-24(19)11-2-12-25(21)14-16-13-18(23)8-9-20(16)26/h1,3-10,13,21,26H,2,11-12,14H2.

What are the key properties of 4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?

4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol has a molecular weight of 387.31 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is sourced from PubChem (CID 42845455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).