4-chloro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2-methylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(6-methyl-1H-indazol-7-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

C107H93Cl2FN12O14 — CID 161067649

About 4-chloro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2-methylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(6-methyl-1H-indazol-7-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

4-chloro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2-methylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(6-methyl-1H-indazol-7-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 161067649) has the molecular formula C107H93Cl2FN12O14 and a molecular weight of 1860.89 g/mol. Its IUPAC name is 4-chloro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2-methylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(6-methyl-1H-indazol-7-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-chloro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2-methylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(6-methyl-1H-indazol-7-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 161067649
• Molecular Formula: C107H93Cl2FN12O14
• Molecular Weight: 1860.89 g/mol
• Exact Mass: 1858.63
• IUPAC Name: 4-chloro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2-methylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(6-methyl-1H-indazol-7-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
• SMILES: C=CC(=O)N1CC(N2Cc3c(Cl)cc(-c4cc(O)cc5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4c(C)ccc5cn[nH]c45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4c(O)cccc4F)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)ccc4C)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)ccc4Cl)cc3C2=O)C1
• InChI: InChI=1S/C24H19ClN2O3.C22H20N4O2.C21H20N2O3.C20H17ClN2O3.C20H17FN2O3/c1-2-23(29)26-11-16(12-26)27-13-21-20(24(27)30)8-15(9-22(21)25)19-10-17(28)7-14-5-3-4-6-18(14)19;1-3-19(27)25-11-17(12-25)26-10-16-7-6-14(8-18(16)22(26)28)20-13(2)4-5-15-9-23-24-21(15)20;1-3-20(25)22-11-16(12-22)23-10-15-6-5-14(8-19(15)21(23)26)18-9-17(24)7-4-13(18)2;1-2-19(25)22-10-14(11-22)23-9-13-4-3-12(7-17(13)20(23)26)16-8-15(24)5-6-18(16)21;1-2-18(25)22-10-14(11-22)23-9-13-7-6-12(8-15(13)20(23)26)19-16(21)4-3-5-17(19)24/h2-10,16,28H,1,11-13H2;3-9,17H,1,10-12H2,2H3,(H,23,24);3-9,16,24H,1,10-12H2,2H3;2*2-8,14,24H,1,9-11H2
• InChIKey: UEFULIRHXXIYEE-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 312.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1860.89
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2-methylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(6-methyl-1H-indazol-7-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 4-chloro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2-methylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(6-methyl-1H-indazol-7-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 161067649) is 4-chloro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2-methylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(6-methyl-1H-indazol-7-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 4-chloro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2-methylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(6-methyl-1H-indazol-7-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 4-chloro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2-methylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(6-methyl-1H-indazol-7-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(N2Cc3c(Cl)cc(-c4cc(O)cc5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4c(C)ccc5cn[nH]c45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4c(O)cccc4F)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)ccc4C)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)ccc4Cl)cc3C2=O)C1.

What is the InChIKey of 4-chloro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2-methylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(6-methyl-1H-indazol-7-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

The InChIKey is UEFULIRHXXIYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3.C22H20N4O2.C21H20N2O3.C20H17ClN2O3.C20H17FN2O3/c1-2-23(29)26-11-16(12-26)27-13-21-20(24(27)30)8-15(9-22(21)25)19-10-17(28)7-14-5-3-4-6-18(14)19;1-3-19(27)25-11-17(12-25)26-10-16-7-6-14(8-18(16)22(26)28)20-13(2)4-5-15-9-23-24-21(15)20;1-3-20(25)22-11-16(12-22)23-10-15-6-5-14(8-19(15)21(23)26)18-9-17(24)7-4-13(18)2;1-2-19(25)22-10-14(11-22)23-9-13-4-3-12(7-17(13)20(23)26)16-8-15(24)5-6-18(16)21;1-2-18(25)22-10-14(11-22)23-9-13-7-6-12(8-15(13)20(23)26)19-16(21)4-3-5-17(19)24/h2-10,16,28H,1,11-13H2;3-9,17H,1,10-12H2,2H3,(H,23,24);3-9,16,24H,1,10-12H2,2H3;2*2-8,14,24H,1,9-11H2.

What are the key properties of 4-chloro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2-methylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(6-methyl-1H-indazol-7-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

4-chloro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2-methylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(6-methyl-1H-indazol-7-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 1860.89 g/mol, XLogP of 15.45, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2-methylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(6-methyl-1H-indazol-7-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 161067649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).