2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one

C70H62F2N8O4 — CID 167709424

About 2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one

2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one (PubChem CID 167709424) has the molecular formula C70H62F2N8O4 and a molecular weight of 1118.32 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
• PubChem CID: 167709424
• Molecular Formula: C70H62F2N8O4
• Molecular Weight: 1118.32 g/mol
• Exact Mass: 1117.49
• IUPAC Name: 2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
• SMILES: CN1CCC(c2ccc(-c3ccc4c(=O)n(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)ccc4c3)cc2)CC1.[2H]C(c1nc2ccccc2[nH]1)(c1cc(F)ccc1O)n1ccc2cc(-c3ccc(C4CCN(C)CC4)cc3)ccc2c1=O
• InChI: InChI=1S/2C35H31FN4O2/c2*1-39-17-14-24(15-18-39)22-6-8-23(9-7-22)25-10-12-28-26(20-25)16-19-40(35(28)42)33(29-21-27(36)11-13-32(29)41)34-37-30-4-2-3-5-31(30)38-34/h2*2-13,16,19-21,24,33,41H,14-15,17-18H2,1H3,(H,37,38)/i33D
• InChIKey: ZPBCCVJFFGDVHU-OQFWXVQCSA-N
• XLogP: 13.67
• TPSA: 148.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.32
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one?

The IUPAC name of 2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one (CID 167709424) is 2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one.

What is the SMILES notation for 2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one?

The canonical SMILES for 2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one is CN1CCC(c2ccc(-c3ccc4c(=O)n(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)ccc4c3)cc2)CC1.[2H]C(c1nc2ccccc2[nH]1)(c1cc(F)ccc1O)n1ccc2cc(-c3ccc(C4CCN(C)CC4)cc3)ccc2c1=O.

What is the InChIKey of 2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one?

The InChIKey is ZPBCCVJFFGDVHU-OQFWXVQCSA-N. The full InChI is InChI=1S/2C35H31FN4O2/c2*1-39-17-14-24(15-18-39)22-6-8-23(9-7-22)25-10-12-28-26(20-25)16-19-40(35(28)42)33(29-21-27(36)11-13-32(29)41)34-37-30-4-2-3-5-31(30)38-34/h2*2-13,16,19-21,24,33,41H,14-15,17-18H2,1H3,(H,37,38)/i33D;.

What are the key properties of 2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one?

2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one has a molecular weight of 1118.32 g/mol, XLogP of 13.67, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 167709424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).