2-[4-[[6-cyano-5-(2-fluoropropoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide

C27H28FN7O4 — CID 166812605

About 2-[4-[[6-cyano-5-(2-fluoropropoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide

2-[4-[[6-cyano-5-(2-fluoropropoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide (PubChem CID 166812605) has the molecular formula C27H28FN7O4 and a molecular weight of 533.56 g/mol. Its IUPAC name is 2-[4-[[6-cyano-5-(2-fluoropropoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[6-cyano-5-(2-fluoropropoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide
• PubChem CID: 166812605
• Molecular Formula: C27H28FN7O4
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.22
• IUPAC Name: 2-[4-[[6-cyano-5-(2-fluoropropoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide
• SMILES: CC(F)COc1cc2nc(Cc3nn(CC(=O)N(C)CC(=O)N(C)C)c(=O)c4ccccc34)[nH]c2cc1C#N
• InChI: InChI=1S/C27H28FN7O4/c1-16(28)15-39-23-10-22-21(9-17(23)12-29)30-24(31-22)11-20-18-7-5-6-8-19(18)27(38)35(32-20)14-26(37)34(4)13-25(36)33(2)3/h5-10,16H,11,13-15H2,1-4H3,(H,30,31)
• InChIKey: FSHDHAJMOAWLFC-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 137.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-cyano-5-(2-fluoropropoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide?

The IUPAC name of 2-[4-[[6-cyano-5-(2-fluoropropoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide (CID 166812605) is 2-[4-[[6-cyano-5-(2-fluoropropoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide.

What is the SMILES notation for 2-[4-[[6-cyano-5-(2-fluoropropoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide?

The canonical SMILES for 2-[4-[[6-cyano-5-(2-fluoropropoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide is CC(F)COc1cc2nc(Cc3nn(CC(=O)N(C)CC(=O)N(C)C)c(=O)c4ccccc34)[nH]c2cc1C#N.

What is the InChIKey of 2-[4-[[6-cyano-5-(2-fluoropropoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide?

The InChIKey is FSHDHAJMOAWLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O4/c1-16(28)15-39-23-10-22-21(9-17(23)12-29)30-24(31-22)11-20-18-7-5-6-8-19(18)27(38)35(32-20)14-26(37)34(4)13-25(36)33(2)3/h5-10,16H,11,13-15H2,1-4H3,(H,30,31).

What are the key properties of 2-[4-[[6-cyano-5-(2-fluoropropoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide?

2-[4-[[6-cyano-5-(2-fluoropropoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 533.56 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-cyano-5-(2-fluoropropoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 166812605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).