6-(2,2-difluoroethoxy)-2-[[3-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile

C28H26F2N6O4 — CID 150686668

About 6-(2,2-difluoroethoxy)-2-[[3-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile

6-(2,2-difluoroethoxy)-2-[[3-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 150686668) has the molecular formula C28H26F2N6O4 and a molecular weight of 548.55 g/mol. Its IUPAC name is 6-(2,2-difluoroethoxy)-2-[[3-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-(2,2-difluoroethoxy)-2-[[3-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
• PubChem CID: 150686668
• Molecular Formula: C28H26F2N6O4
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.20
• IUPAC Name: 6-(2,2-difluoroethoxy)-2-[[3-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
• SMILES: N#Cc1cc2[nH]c(Cc3nn(CC(=O)N4CCOCC45CCC5)c(=O)c4ccccc34)nc2cc1OCC(F)F
• InChI: InChI=1S/C28H26F2N6O4/c29-24(30)15-40-23-11-22-21(10-17(23)13-31)32-25(33-22)12-20-18-4-1-2-5-19(18)27(38)36(34-20)14-26(37)35-8-9-39-16-28(35)6-3-7-28/h1-2,4-5,10-11,24H,3,6-9,12,14-16H2,(H,32,33)
• InChIKey: JIZRVJMPNFSQCZ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 126.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethoxy)-2-[[3-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile?

The IUPAC name of 6-(2,2-difluoroethoxy)-2-[[3-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile (CID 150686668) is 6-(2,2-difluoroethoxy)-2-[[3-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile.

What is the SMILES notation for 6-(2,2-difluoroethoxy)-2-[[3-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile?

The canonical SMILES for 6-(2,2-difluoroethoxy)-2-[[3-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile is N#Cc1cc2[nH]c(Cc3nn(CC(=O)N4CCOCC45CCC5)c(=O)c4ccccc34)nc2cc1OCC(F)F.

What is the InChIKey of 6-(2,2-difluoroethoxy)-2-[[3-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile?

The InChIKey is JIZRVJMPNFSQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O4/c29-24(30)15-40-23-11-22-21(10-17(23)13-31)32-25(33-22)12-20-18-4-1-2-5-19(18)27(38)36(34-20)14-26(37)35-8-9-39-16-28(35)6-3-7-28/h1-2,4-5,10-11,24H,3,6-9,12,14-16H2,(H,32,33).

What are the key properties of 6-(2,2-difluoroethoxy)-2-[[3-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile?

6-(2,2-difluoroethoxy)-2-[[3-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 548.55 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2-difluoroethoxy)-2-[[3-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 150686668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).