2-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one

C35H33FN4O2 — CID 166509707

IUPAC2-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCc1cccc2[nH]c(C(c3cc(F)ccc3O)N3Cc4ccc(-c5ccc(C6CCN(C)CC6)cc5)cc4C3=O)nc12
InChIInChI=1S/C35H33FN4O2/c1-21-4-3-5-30-32(21)38-34(37-30)33(29-19-27(36)12-13-31(29)41)40-20-26-11-10-25(18-28(26)35(40)42)23-8-6-22(7-9-23)24-14-16-39(2)17-15-24/h3-13,18-19,24,33,41H,14-17,20H2,1-2H3,(H,37,38)
InChIKeyIKHLZKGUARYSDW-UHFFFAOYSA-N
MW560.67 g/mol
LogP6.94
Rot. Bonds5

About 2-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one

2-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (PubChem CID 166509707) has the molecular formula C35H33FN4O2 and a molecular weight of 560.67 g/mol. Its IUPAC name is 2-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
PubChem CID166509707
Molecular FormulaC35H33FN4O2
Molecular Weight560.67 g/mol
Exact Mass560.26
IUPAC Name2-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCc1cccc2[nH]c(C(c3cc(F)ccc3O)N3Cc4ccc(-c5ccc(C6CCN(C)CC6)cc5)cc4C3=O)nc12
InChIInChI=1S/C35H33FN4O2/c1-21-4-3-5-30-32(21)38-34(37-30)33(29-19-27(36)12-13-31(29)41)40-20-26-11-10-25(18-28(26)35(40)42)23-8-6-22(7-9-23)24-14-16-39(2)17-15-24/h3-13,18-19,24,33,41H,14-17,20H2,1-2H3,(H,37,38)
InChIKeyIKHLZKGUARYSDW-UHFFFAOYSA-N
XLogP6.94
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (CID 166509707) is 2-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is Cc1cccc2[nH]c(C(c3cc(F)ccc3O)N3Cc4ccc(-c5ccc(C6CCN(C)CC6)cc5)cc4C3=O)nc12.
What is the InChIKey of 2-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is IKHLZKGUARYSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4O2/c1-21-4-3-5-30-32(21)38-34(37-30)33(29-19-27(36)12-13-31(29)41)40-20-26-11-10-25(18-28(26)35(40)42)23-8-6-22(7-9-23)24-14-16-39(2)17-15-24/h3-13,18-19,24,33,41H,14-17,20H2,1-2H3,(H,37,38).
What are the key properties of 2-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
2-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 560.67 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 166509707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).