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

C34H31FN4O2 — CID 164883979

IUPAC2-[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(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C34H31FN4O2/c1-38-16-14-23(15-17-38)21-6-8-22(9-7-21)24-10-11-25-20-39(34(41)27(25)18-24)32(28-19-26(35)12-13-31(28)40)33-36-29-4-2-3-5-30(29)37-33/h2-13,18-19,23,32,40H,14-17,20H2,1H3,(H,36,37)
InChIKeyUSAVYSGUJNMNIT-UHFFFAOYSA-N
MW546.65 g/mol
LogP6.63
Rot. Bonds5

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

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (PubChem CID 164883979) has the molecular formula C34H31FN4O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
PubChem CID164883979
Molecular FormulaC34H31FN4O2
Molecular Weight546.65 g/mol
Exact Mass546.24
IUPAC Name2-[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(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C34H31FN4O2/c1-38-16-14-23(15-17-38)21-6-8-22(9-7-21)24-10-11-25-20-39(34(41)27(25)18-24)32(28-19-26(35)12-13-31(28)40)33-36-29-4-2-3-5-30(29)37-33/h2-13,18-19,23,32,40H,14-17,20H2,1H3,(H,36,37)
InChIKeyUSAVYSGUJNMNIT-UHFFFAOYSA-N
XLogP6.63
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 56.63
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-[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-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (CID 164883979) is 2-[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-[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-[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(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)phenyl]-3H-isoindol-1-one?
The InChIKey is USAVYSGUJNMNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O2/c1-38-16-14-23(15-17-38)21-6-8-22(9-7-21)24-10-11-25-20-39(34(41)27(25)18-24)32(28-19-26(35)12-13-31(28)40)33-36-29-4-2-3-5-30(29)37-33/h2-13,18-19,23,32,40H,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)phenyl]-3H-isoindol-1-one?
2-[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 546.65 g/mol, XLogP of 6.63, 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]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 164883979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).