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-piperazin-1-ylphenyl)-3H-isoindol-1-one

C65H58F2N10O4 — CID 159078633

IUPAC2-[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-piperazin-1-ylphenyl)-3H-isoindol-1-one
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1.O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C33H30FN5O2.C32H28FN5O2/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;33-23-9-12-29(39)26(18-23)30(31-35-27-3-1-2-4-28(27)36-31)38-19-22-6-5-21(17-25(22)32(38)40)20-7-10-24(11-8-20)37-15-13-34-14-16-37/h2-13,18-19,31,40H,14-17,20H2,1H3,(H,35,36);1-12,17-18,30,34,39H,13-16,19H2,(H,35,36)
InChIKeyKAONOYVRXDUMAY-UHFFFAOYSA-N
MW1081.24 g/mol
LogP10.80
Rot. Bonds10

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-piperazin-1-ylphenyl)-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;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one (PubChem CID 159078633) has the molecular formula C65H58F2N10O4 and a molecular weight of 1081.24 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;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-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;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one
PubChem CID159078633
Molecular FormulaC65H58F2N10O4
Molecular Weight1081.24 g/mol
Exact Mass1080.46
IUPAC Name2-[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-piperazin-1-ylphenyl)-3H-isoindol-1-one
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1.O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C33H30FN5O2.C32H28FN5O2/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;33-23-9-12-29(39)26(18-23)30(31-35-27-3-1-2-4-28(27)36-31)38-19-22-6-5-21(17-25(22)32(38)40)20-7-10-24(11-8-20)37-15-13-34-14-16-37/h2-13,18-19,31,40H,14-17,20H2,1H3,(H,35,36);1-12,17-18,30,34,39H,13-16,19H2,(H,35,36)
InChIKeyKAONOYVRXDUMAY-UHFFFAOYSA-N
XLogP10.80
TPSA160.19 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.24
LogP ≤ 510.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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-piperazin-1-ylphenyl)-3H-isoindol-1-one with MolForge

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Related Compounds

US11976059, Example 49
CID 146380964
US11976059, Example 13
CID 146381008
US11976059, Example 18
CID 146381023
US11976059, Example 10
CID 146381098
US11976059, Example 39
CID 146381100
US11976059, Example 2
CID 146381607
US11976059, Example 7
CID 146381610
US11976059, Example 41
CID 146387407
US11976059, Example 16
CID 146387420
2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
CID 156366850
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxy-phenyl)methyl]-6-[4-(1-methyl-4-piperidyl) phenyl]-isoquinolin-1-one; dihydrochloride
CID 156366852
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

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;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-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;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one (CID 159078633) is 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-piperazin-1-ylphenyl)-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;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-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;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one is CN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1.O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O.
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;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one?
The InChIKey is KAONOYVRXDUMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O2.C32H28FN5O2/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;33-23-9-12-29(39)26(18-23)30(31-35-27-3-1-2-4-28(27)36-31)38-19-22-6-5-21(17-25(22)32(38)40)20-7-10-24(11-8-20)37-15-13-34-14-16-37/h2-13,18-19,31,40H,14-17,20H2,1H3,(H,35,36);1-12,17-18,30,34,39H,13-16,19H2,(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-piperazin-1-ylphenyl)-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;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one has a molecular weight of 1081.24 g/mol, XLogP of 10.80, 10 rotatable bonds, 5 hydrogen bond donors, and 10 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;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 159078633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).