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

C33H30FN5O2 — CID 146381023

IUPAC2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C33H30FN5O2/c1-37-14-16-38(17-15-37)25-11-8-21(9-12-25)22-6-7-23-20-39(33(41)26(23)18-22)31(27-19-24(34)10-13-30(27)40)32-35-28-4-2-3-5-29(28)36-32/h2-13,18-19,31,40H,14-17,20H2,1H3,(H,35,36)
InChIKeySFLUWEMCGOFHBY-UHFFFAOYSA-N
MW547.63 g/mol
LogP5.57
Rot. Bonds5

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

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one (PubChem CID 146381023) has the molecular formula C33H30FN5O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one
PubChem CID146381023
Molecular FormulaC33H30FN5O2
Molecular Weight547.63 g/mol
Exact Mass547.24
IUPAC Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C33H30FN5O2/c1-37-14-16-38(17-15-37)25-11-8-21(9-12-25)22-6-7-23-20-39(33(41)26(23)18-22)31(27-19-24(34)10-13-30(27)40)32-35-28-4-2-3-5-29(28)36-32/h2-13,18-19,31,40H,14-17,20H2,1H3,(H,35,36)
InChIKeySFLUWEMCGOFHBY-UHFFFAOYSA-N
XLogP5.57
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 55.57
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-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one (CID 146381023) is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one is CN1CCN(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-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is SFLUWEMCGOFHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O2/c1-37-14-16-38(17-15-37)25-11-8-21(9-12-25)22-6-7-23-20-39(33(41)26(23)18-22)31(27-19-24(34)10-13-30(27)40)32-35-28-4-2-3-5-29(28)36-32/h2-13,18-19,31,40H,14-17,20H2,1H3,(H,35,36).
What are the key properties of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one?
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 547.63 g/mol, XLogP of 5.57, 5 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-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 146381023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).