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

C34H31FN4O3 — CID 166509711

IUPAC2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3H-isoindol-1-one
SMILESCN1CCC(Oc2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C34H31FN4O3/c1-38-16-14-26(15-17-38)42-25-11-8-21(9-12-25)22-6-7-23-20-39(34(41)27(23)18-22)32(28-19-24(35)10-13-31(28)40)33-36-29-4-2-3-5-30(29)37-33/h2-13,18-19,26,32,40H,14-17,20H2,1H3,(H,36,37)
InChIKeyPRIOALRACOKKOS-UHFFFAOYSA-N
MW562.65 g/mol
LogP6.29
Rot. Bonds6

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

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3H-isoindol-1-one (PubChem CID 166509711) has the molecular formula C34H31FN4O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3H-isoindol-1-one
PubChem CID166509711
Molecular FormulaC34H31FN4O3
Molecular Weight562.65 g/mol
Exact Mass562.24
IUPAC Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3H-isoindol-1-one
SMILESCN1CCC(Oc2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C34H31FN4O3/c1-38-16-14-26(15-17-38)42-25-11-8-21(9-12-25)22-6-7-23-20-39(34(41)27(23)18-22)32(28-19-24(35)10-13-31(28)40)33-36-29-4-2-3-5-30(29)37-33/h2-13,18-19,26,32,40H,14-17,20H2,1H3,(H,36,37)
InChIKeyPRIOALRACOKKOS-UHFFFAOYSA-N
XLogP6.29
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 56.29
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]-6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3H-isoindol-1-one (CID 166509711) is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3H-isoindol-1-one is CN1CCC(Oc2ccc(-c3ccc4c(c3)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]-6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3H-isoindol-1-one?
The InChIKey is PRIOALRACOKKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O3/c1-38-16-14-26(15-17-38)42-25-11-8-21(9-12-25)22-6-7-23-20-39(34(41)27(23)18-22)32(28-19-24(35)10-13-31(28)40)33-36-29-4-2-3-5-30(29)37-33/h2-13,18-19,26,32,40H,14-17,20H2,1H3,(H,36,37).
What are the key properties of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3H-isoindol-1-one?
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3H-isoindol-1-one has a molecular weight of 562.65 g/mol, XLogP of 6.29, 6 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]-6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3H-isoindol-1-one is sourced from PubChem (CID 166509711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).