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

C33H32FN5O2 — CID 166509719

IUPAC2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3H-isoindol-1-one
SMILESCN(C)CCN(C)c1ccc(-c2ccc3c(c2)C(=O)N(C(c2nc4ccccc4[nH]2)c2cc(F)ccc2O)C3)cc1
InChIInChI=1S/C33H32FN5O2/c1-37(2)16-17-38(3)25-13-10-21(11-14-25)22-8-9-23-20-39(33(41)26(23)18-22)31(27-19-24(34)12-15-30(27)40)32-35-28-6-4-5-7-29(28)36-32/h4-15,18-19,31,40H,16-17,20H2,1-3H3,(H,35,36)
InChIKeyIRJWYLOIXNSRBH-UHFFFAOYSA-N
MW549.65 g/mol
LogP5.82
Rot. Bonds8

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

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3H-isoindol-1-one (PubChem CID 166509719) has the molecular formula C33H32FN5O2 and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3H-isoindol-1-one
PubChem CID166509719
Molecular FormulaC33H32FN5O2
Molecular Weight549.65 g/mol
Exact Mass549.25
IUPAC Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3H-isoindol-1-one
SMILESCN(C)CCN(C)c1ccc(-c2ccc3c(c2)C(=O)N(C(c2nc4ccccc4[nH]2)c2cc(F)ccc2O)C3)cc1
InChIInChI=1S/C33H32FN5O2/c1-37(2)16-17-38(3)25-13-10-21(11-14-25)22-8-9-23-20-39(33(41)26(23)18-22)31(27-19-24(34)12-15-30(27)40)32-35-28-6-4-5-7-29(28)36-32/h4-15,18-19,31,40H,16-17,20H2,1-3H3,(H,35,36)
InChIKeyIRJWYLOIXNSRBH-UHFFFAOYSA-N
XLogP5.82
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 55.82
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-[2-(dimethylamino)ethyl-methylamino]phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3H-isoindol-1-one (CID 166509719) is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3H-isoindol-1-one is CN(C)CCN(C)c1ccc(-c2ccc3c(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-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3H-isoindol-1-one?
The InChIKey is IRJWYLOIXNSRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O2/c1-37(2)16-17-38(3)25-13-10-21(11-14-25)22-8-9-23-20-39(33(41)26(23)18-22)31(27-19-24(34)12-15-30(27)40)32-35-28-6-4-5-7-29(28)36-32/h4-15,18-19,31,40H,16-17,20H2,1-3H3,(H,35,36).
What are the key properties of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3H-isoindol-1-one?
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3H-isoindol-1-one has a molecular weight of 549.65 g/mol, XLogP of 5.82, 8 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-[2-(dimethylamino)ethyl-methylamino]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 166509719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).