7-chloro-3-[(4-chlorophenyl)methyl]-5-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

C25H20Cl2N4O2 — CID 75600394

About 7-chloro-3-[(4-chlorophenyl)methyl]-5-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

7-chloro-3-[(4-chlorophenyl)methyl]-5-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 75600394) has the molecular formula C25H20Cl2N4O2 and a molecular weight of 479.37 g/mol. Its IUPAC name is 7-chloro-3-[(4-chlorophenyl)methyl]-5-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 7-chloro-3-[(4-chlorophenyl)methyl]-5-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 75600394
• Molecular Formula: C25H20Cl2N4O2
• Molecular Weight: 479.37 g/mol
• Exact Mass: 478.10
• IUPAC Name: 7-chloro-3-[(4-chlorophenyl)methyl]-5-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: CCn1c(=O)[nH]c2cc(C3=NC(Cc4ccc(Cl)cc4)C(=O)Nc4ccc(Cl)cc43)ccc21
• InChI: InChI=1S/C25H20Cl2N4O2/c1-2-31-22-10-5-15(12-20(22)30-25(31)33)23-18-13-17(27)8-9-19(18)29-24(32)21(28-23)11-14-3-6-16(26)7-4-14/h3-10,12-13,21H,2,11H2,1H3,(H,29,32)(H,30,33)
• InChIKey: GADLYRWFHRLQMY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 79.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.37
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(4-chlorophenyl)methyl]-5-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of 7-chloro-3-[(4-chlorophenyl)methyl]-5-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 75600394) is 7-chloro-3-[(4-chlorophenyl)methyl]-5-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for 7-chloro-3-[(4-chlorophenyl)methyl]-5-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for 7-chloro-3-[(4-chlorophenyl)methyl]-5-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one is CCn1c(=O)[nH]c2cc(C3=NC(Cc4ccc(Cl)cc4)C(=O)Nc4ccc(Cl)cc43)ccc21.

What is the InChIKey of 7-chloro-3-[(4-chlorophenyl)methyl]-5-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is GADLYRWFHRLQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O2/c1-2-31-22-10-5-15(12-20(22)30-25(31)33)23-18-13-17(27)8-9-19(18)29-24(32)21(28-23)11-14-3-6-16(26)7-4-14/h3-10,12-13,21H,2,11H2,1H3,(H,29,32)(H,30,33).

What are the key properties of 7-chloro-3-[(4-chlorophenyl)methyl]-5-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?

7-chloro-3-[(4-chlorophenyl)methyl]-5-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 479.37 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-[(4-chlorophenyl)methyl]-5-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 75600394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).