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

C30H26FN5O2 — CID 166807958

IUPAC6-[4-(2-aminoethylamino)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one
SMILESNCCNc1ccc(-c2ccc3c(c2)C(=O)N(C(c2nc4ccccc4[nH]2)c2cc(F)ccc2O)C3)cc1
InChIInChI=1S/C30H26FN5O2/c31-21-9-12-27(37)24(16-21)28(29-34-25-3-1-2-4-26(25)35-29)36-17-20-6-5-19(15-23(20)30(36)38)18-7-10-22(11-8-18)33-14-13-32/h1-12,15-16,28,33,37H,13-14,17,32H2,(H,34,35)
InChIKeyLKWQYWRSLALAJI-UHFFFAOYSA-N
MW507.57 g/mol
LogP5.19
Rot. Bonds7

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

6-[4-(2-aminoethylamino)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 166807958) has the molecular formula C30H26FN5O2 and a molecular weight of 507.57 g/mol. Its IUPAC name is 6-[4-(2-aminoethylamino)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[4-(2-aminoethylamino)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID166807958
Molecular FormulaC30H26FN5O2
Molecular Weight507.57 g/mol
Exact Mass507.21
IUPAC Name6-[4-(2-aminoethylamino)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one
SMILESNCCNc1ccc(-c2ccc3c(c2)C(=O)N(C(c2nc4ccccc4[nH]2)c2cc(F)ccc2O)C3)cc1
InChIInChI=1S/C30H26FN5O2/c31-21-9-12-27(37)24(16-21)28(29-34-25-3-1-2-4-26(25)35-29)36-17-20-6-5-19(15-23(20)30(36)38)18-7-10-22(11-8-18)33-14-13-32/h1-12,15-16,28,33,37H,13-14,17,32H2,(H,34,35)
InChIKeyLKWQYWRSLALAJI-UHFFFAOYSA-N
XLogP5.19
TPSA107.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 55.19
H-Bond Donors ≤ 54
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 6-[4-(2-aminoethylamino)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 6-[4-(2-aminoethylamino)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one (CID 166807958) is 6-[4-(2-aminoethylamino)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[4-(2-aminoethylamino)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[4-(2-aminoethylamino)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one is NCCNc1ccc(-c2ccc3c(c2)C(=O)N(C(c2nc4ccccc4[nH]2)c2cc(F)ccc2O)C3)cc1.
What is the InChIKey of 6-[4-(2-aminoethylamino)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is LKWQYWRSLALAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O2/c31-21-9-12-27(37)24(16-21)28(29-34-25-3-1-2-4-26(25)35-29)36-17-20-6-5-19(15-23(20)30(36)38)18-7-10-22(11-8-18)33-14-13-32/h1-12,15-16,28,33,37H,13-14,17,32H2,(H,34,35).
What are the key properties of 6-[4-(2-aminoethylamino)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
6-[4-(2-aminoethylamino)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 507.57 g/mol, XLogP of 5.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-aminoethylamino)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 166807958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).