2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one

C35H30F2N4O2 — CID 166509696

IUPAC2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
SMILESCN1CCC(c2ccc(-c3cc4ccn(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)c(=O)c4cc3F)cc2)CC1
InChIInChI=1S/C35H30F2N4O2/c1-40-15-12-22(13-16-40)21-6-8-23(9-7-21)26-18-24-14-17-41(35(43)27(24)20-29(26)37)33(28-19-25(36)10-11-32(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)
InChIKeyKGHWHHNXYZTMMN-UHFFFAOYSA-N
MW576.65 g/mol
LogP6.98
Rot. Bonds5

About 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one (PubChem CID 166509696) 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-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
PubChem CID166509696
Molecular FormulaC35H30F2N4O2
Molecular Weight576.65 g/mol
Exact Mass576.23
IUPAC Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
SMILESCN1CCC(c2ccc(-c3cc4ccn(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)c(=O)c4cc3F)cc2)CC1
InChIInChI=1S/C35H30F2N4O2/c1-40-15-12-22(13-16-40)21-6-8-23(9-7-21)26-18-24-14-17-41(35(43)27(24)20-29(26)37)33(28-19-25(36)10-11-32(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)
InChIKeyKGHWHHNXYZTMMN-UHFFFAOYSA-N
XLogP6.98
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one?
The IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one (CID 166509696) is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[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-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one?
The canonical SMILES for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one is CN1CCC(c2ccc(-c3cc4ccn(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)c(=O)c4cc3F)cc2)CC1.
What is the InChIKey of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one?
The InChIKey is KGHWHHNXYZTMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N4O2/c1-40-15-12-22(13-16-40)21-6-8-23(9-7-21)26-18-24-14-17-41(35(43)27(24)20-29(26)37)33(28-19-25(36)10-11-32(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-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one?
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[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-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 166509696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).