2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one

C35H30F2N4O2 — CID 166509768

About 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one (PubChem CID 166509768) has the molecular formula C35H30F2N4O2 and a molecular weight of 576.65 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
• PubChem CID: 166509768
• Molecular Formula: C35H30F2N4O2
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.23
• IUPAC Name: 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
• SMILES: CN1CCC(c2ccc(-c3ccc4ccn(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)c(=O)c4c3)cc2F)CC1
• InChI: InChI=1S/C35H30F2N4O2/c1-40-15-12-22(13-16-40)26-10-8-24(19-29(26)37)23-7-6-21-14-17-41(35(43)27(21)18-23)33(28-20-25(36)9-11-32(28)42)34-38-30-4-2-3-5-31(30)39-34/h2-11,14,17-20,22,33,42H,12-13,15-16H2,1H3,(H,38,39)
• InChIKey: MFZSXFSSDCVHAO-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 74.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(5-fluoro-2-hydroxyphenyl)methyl]-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one?

The IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one (CID 166509768) is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one.

What is the SMILES notation for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one?

The canonical SMILES for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one is CN1CCC(c2ccc(-c3ccc4ccn(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)c(=O)c4c3)cc2F)CC1.

What is the InChIKey of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one?

The InChIKey is MFZSXFSSDCVHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N4O2/c1-40-15-12-22(13-16-40)26-10-8-24(19-29(26)37)23-7-6-21-14-17-41(35(43)27(21)18-23)33(28-20-25(36)9-11-32(28)42)34-38-30-4-2-3-5-31(30)39-34/h2-11,14,17-20,22,33,42H,12-13,15-16H2,1H3,(H,38,39).

What are the key properties of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one?

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one has a molecular weight of 576.65 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 166509768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).