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

C34H30F2N4O2 — CID 166509703

IUPAC2-[(6-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccc(F)cc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C34H30F2N4O2/c1-39-14-12-22(13-15-39)20-2-4-21(5-3-20)23-6-7-24-19-40(34(42)27(24)16-23)32(28-17-25(35)9-11-31(28)41)33-37-29-10-8-26(36)18-30(29)38-33/h2-11,16-18,22,32,41H,12-15,19H2,1H3,(H,37,38)
InChIKeyPPKHERATLHKTKW-UHFFFAOYSA-N
MW564.64 g/mol
LogP6.77
Rot. Bonds5

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

2-[(6-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (PubChem CID 166509703) has the molecular formula C34H30F2N4O2 and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-[(6-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(6-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
PubChem CID166509703
Molecular FormulaC34H30F2N4O2
Molecular Weight564.64 g/mol
Exact Mass564.23
IUPAC Name2-[(6-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccc(F)cc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C34H30F2N4O2/c1-39-14-12-22(13-15-39)20-2-4-21(5-3-20)23-6-7-24-19-40(34(42)27(24)16-23)32(28-17-25(35)9-11-31(28)41)33-37-29-10-8-26(36)18-30(29)38-33/h2-11,16-18,22,32,41H,12-15,19H2,1H3,(H,37,38)
InChIKeyPPKHERATLHKTKW-UHFFFAOYSA-N
XLogP6.77
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 56.77
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-[(6-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(6-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (CID 166509703) is 2-[(6-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(6-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(6-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is CN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccc(F)cc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1.
What is the InChIKey of 2-[(6-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is PPKHERATLHKTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N4O2/c1-39-14-12-22(13-15-39)20-2-4-21(5-3-20)23-6-7-24-19-40(34(42)27(24)16-23)32(28-17-25(35)9-11-31(28)41)33-37-29-10-8-26(36)18-30(29)38-33/h2-11,16-18,22,32,41H,12-15,19H2,1H3,(H,37,38).
What are the key properties of 2-[(6-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
2-[(6-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 564.64 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 166509703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).