(2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride

C28H30Cl2N4O3 — CID 172836510

About (2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride

(2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride (PubChem CID 172836510) has the molecular formula C28H30Cl2N4O3 and a molecular weight of 541.48 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: (2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride
• PubChem CID: 172836510
• Molecular Formula: C28H30Cl2N4O3
• Molecular Weight: 541.48 g/mol
• Exact Mass: 540.17
• IUPAC Name: (2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride
• SMILES: COc1cccc(OC)c1C(=O)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1.Cl.Cl
• InChI: InChI=1S/C28H28N4O3.2ClH/c1-34-25-9-6-10-26(35-2)27(25)28(33)32-14-13-31(18-23-16-29-19-30-23)24-12-11-21(15-22(24)17-32)20-7-4-3-5-8-20;;/h3-12,15-16,19H,13-14,17-18H2,1-2H3,(H,29,30);2*1H
• InChIKey: WFIOXFILUWLEGW-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 70.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride?

The IUPAC name of (2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride (CID 172836510) is (2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride.

What is the SMILES notation for (2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride?

The canonical SMILES for (2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride is COc1cccc(OC)c1C(=O)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1.Cl.Cl.

What is the InChIKey of (2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride?

The InChIKey is WFIOXFILUWLEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3.2ClH/c1-34-25-9-6-10-26(35-2)27(25)28(33)32-14-13-31(18-23-16-29-19-30-23)24-12-11-21(15-22(24)17-32)20-7-4-3-5-8-20;;/h3-12,15-16,19H,13-14,17-18H2,1-2H3,(H,29,30);2*1H.

What are the key properties of (2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride?

(2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride has a molecular weight of 541.48 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 172836510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).