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

C32H27FN4O2 — CID 164883994

IUPAC2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylazetidin-3-yl)phenyl]-3H-isoindol-1-one
SMILESCN1CC(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)C1
InChIInChI=1S/C32H27FN4O2/c1-36-16-23(17-36)20-8-6-19(7-9-20)21-10-11-22-18-37(32(39)25(22)14-21)30(26-15-24(33)12-13-29(26)38)31-34-27-4-2-3-5-28(27)35-31/h2-15,23,30,38H,16-18H2,1H3,(H,34,35)
InChIKeyPOBXTUMTHWTMHH-UHFFFAOYSA-N
MW518.59 g/mol
LogP5.85
Rot. Bonds5

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

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylazetidin-3-yl)phenyl]-3H-isoindol-1-one (PubChem CID 164883994) has the molecular formula C32H27FN4O2 and a molecular weight of 518.59 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylazetidin-3-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylazetidin-3-yl)phenyl]-3H-isoindol-1-one
PubChem CID164883994
Molecular FormulaC32H27FN4O2
Molecular Weight518.59 g/mol
Exact Mass518.21
IUPAC Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylazetidin-3-yl)phenyl]-3H-isoindol-1-one
SMILESCN1CC(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)C1
InChIInChI=1S/C32H27FN4O2/c1-36-16-23(17-36)20-8-6-19(7-9-20)21-10-11-22-18-37(32(39)25(22)14-21)30(26-15-24(33)12-13-29(26)38)31-34-27-4-2-3-5-28(27)35-31/h2-15,23,30,38H,16-18H2,1H3,(H,34,35)
InChIKeyPOBXTUMTHWTMHH-UHFFFAOYSA-N
XLogP5.85
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 55.85
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-methylazetidin-3-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylazetidin-3-yl)phenyl]-3H-isoindol-1-one (CID 164883994) is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylazetidin-3-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-methylazetidin-3-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylazetidin-3-yl)phenyl]-3H-isoindol-1-one is CN1CC(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)C1.
What is the InChIKey of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylazetidin-3-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is POBXTUMTHWTMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O2/c1-36-16-23(17-36)20-8-6-19(7-9-20)21-10-11-22-18-37(32(39)25(22)14-21)30(26-15-24(33)12-13-29(26)38)31-34-27-4-2-3-5-28(27)35-31/h2-15,23,30,38H,16-18H2,1H3,(H,34,35).
What are the key properties of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylazetidin-3-yl)phenyl]-3H-isoindol-1-one?
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylazetidin-3-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 518.59 g/mol, XLogP of 5.85, 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-methylazetidin-3-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 164883994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).