2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one

C34H30F2N4O2 — CID 164883981

IUPAC2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCN1CCC(c2ccc(-c3ccc4c(c3F)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C34H30F2N4O2/c1-39-16-14-21(15-17-39)20-6-8-22(9-7-20)25-12-10-23-19-40(34(42)30(23)31(25)36)32(26-18-24(35)11-13-29(26)41)33-37-27-4-2-3-5-28(27)38-33/h2-13,18,21,32,41H,14-17,19H2,1H3,(H,37,38)
InChIKeyWFAMOKISQMJEFW-UHFFFAOYSA-N
MW564.64 g/mol
LogP6.77
Rot. Bonds5

About 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (PubChem CID 164883981) has the molecular formula C34H30F2N4O2 and a molecular weight of 564.64 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]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
PubChem CID164883981
Molecular FormulaC34H30F2N4O2
Molecular Weight564.64 g/mol
Exact Mass564.23
IUPAC Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCN1CCC(c2ccc(-c3ccc4c(c3F)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C34H30F2N4O2/c1-39-16-14-21(15-17-39)20-6-8-22(9-7-20)25-12-10-23-19-40(34(42)30(23)31(25)36)32(26-18-24(35)11-13-29(26)41)33-37-27-4-2-3-5-28(27)38-33/h2-13,18,21,32,41H,14-17,19H2,1H3,(H,37,38)
InChIKeyWFAMOKISQMJEFW-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'}

Analyze 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3H-isoindol-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]-3H-isoindol-1-one (CID 164883981) is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-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]-3H-isoindol-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]-3H-isoindol-1-one is CN1CCC(c2ccc(-c3ccc4c(c3F)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)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]-3H-isoindol-1-one?
The InChIKey is WFAMOKISQMJEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N4O2/c1-39-16-14-21(15-17-39)20-6-8-22(9-7-20)25-12-10-23-19-40(34(42)30(23)31(25)36)32(26-18-24(35)11-13-29(26)41)33-37-27-4-2-3-5-28(27)38-33/h2-13,18,21,32,41H,14-17,19H2,1H3,(H,37,38).
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]-3H-isoindol-1-one?
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-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-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 164883981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).