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

C30H27FN4O2 — CID 166509732

IUPAC2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)ethynyl]-3H-isoindol-1-one
SMILESCN1CCC(C#Cc2ccc3c(c2)C(=O)N(C(c2nc4ccccc4[nH]2)c2cc(F)ccc2O)C3)CC1
InChIInChI=1S/C30H27FN4O2/c1-34-14-12-19(13-15-34)6-7-20-8-9-21-18-35(30(37)23(21)16-20)28(24-17-22(31)10-11-27(24)36)29-32-25-4-2-3-5-26(25)33-29/h2-5,8-11,16-17,19,28,36H,12-15,18H2,1H3,(H,32,33)
InChIKeyBEDMTHMAZSYHHF-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.85
Rot. Bonds3

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

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)ethynyl]-3H-isoindol-1-one (PubChem CID 166509732) has the molecular formula C30H27FN4O2 and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)ethynyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)ethynyl]-3H-isoindol-1-one
PubChem CID166509732
Molecular FormulaC30H27FN4O2
Molecular Weight494.57 g/mol
Exact Mass494.21
IUPAC Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)ethynyl]-3H-isoindol-1-one
SMILESCN1CCC(C#Cc2ccc3c(c2)C(=O)N(C(c2nc4ccccc4[nH]2)c2cc(F)ccc2O)C3)CC1
InChIInChI=1S/C30H27FN4O2/c1-34-14-12-19(13-15-34)6-7-20-8-9-21-18-35(30(37)23(21)16-20)28(24-17-22(31)10-11-27(24)36)29-32-25-4-2-3-5-26(25)33-29/h2-5,8-11,16-17,19,28,36H,12-15,18H2,1H3,(H,32,33)
InChIKeyBEDMTHMAZSYHHF-UHFFFAOYSA-N
XLogP4.85
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
CID 166509736
6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one
CID 146381008
2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione
CID 166509757
6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 164883965
4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid
CID 146380981
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
CID 166509696
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine-2-carboxamide
CID 176598919
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
CID 166509768
2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
CID 164883951
3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one
CID 166509749
3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one
CID 166509708
2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
CID 167709424

Frequently Asked Questions

What is the IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)ethynyl]-3H-isoindol-1-one?
The IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)ethynyl]-3H-isoindol-1-one (CID 166509732) is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)ethynyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)ethynyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)ethynyl]-3H-isoindol-1-one is CN1CCC(C#Cc2ccc3c(c2)C(=O)N(C(c2nc4ccccc4[nH]2)c2cc(F)ccc2O)C3)CC1.
What is the InChIKey of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)ethynyl]-3H-isoindol-1-one?
The InChIKey is BEDMTHMAZSYHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O2/c1-34-14-12-19(13-15-34)6-7-20-8-9-21-18-35(30(37)23(21)16-20)28(24-17-22(31)10-11-27(24)36)29-32-25-4-2-3-5-26(25)33-29/h2-5,8-11,16-17,19,28,36H,12-15,18H2,1H3,(H,32,33).
What are the key properties of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)ethynyl]-3H-isoindol-1-one?
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)ethynyl]-3H-isoindol-1-one has a molecular weight of 494.57 g/mol, XLogP of 4.85, 3 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-[2-(1-methylpiperidin-4-yl)ethynyl]-3H-isoindol-1-one is sourced from PubChem (CID 166509732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).