2-(2-fluoro-6-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(1H-indazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one

C₉₄H₉₃FN₁₂O₈ — CID 158337821

About 2-(2-fluoro-6-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(1H-indazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one

2-(2-fluoro-6-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(1H-indazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 158337821) has the molecular formula C₉₄H₉₃FN₁₂O₈ and a molecular weight of 1537.85 g/mol. Its IUPAC name is 2-(2-fluoro-6-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(1H-indazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(2-fluoro-6-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(1H-indazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one
• PubChem CID: 158337821
• Molecular Formula: C₉₄H₉₃FN₁₂O₈
• Molecular Weight: 1537.85 g/mol
• Exact Mass: 1536.72
• IUPAC Name: 2-(2-fluoro-6-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(1H-indazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one
• SMILES: C=CC(=O)N1CC(c2ccc3c(c2)CCCN(c2cc(O)cc4ccccc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)CCCN(c2cccc4[nH]ncc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)CCN(c2c(O)cccc2F)C3=O)C1.C=CC(=O)N1CCC(c2ccc3c(c2)CCN(c2c(C)ccc4[nH]ncc24)C3=O)C1
• InChI: InChI=1S/C26H26N2O2.C24H24N4O2.C23H24N4O.C21H19FN2O3/c1-2-26(30)28-16-22(17-28)19-9-10-21-15-27(11-5-7-18(21)12-19)25-14-23(29)13-20-6-3-4-8-24(20)25;1-3-22(29)27-10-8-18(14-27)16-5-6-19-17(12-16)9-11-28(24(19)30)23-15(2)4-7-21-20(23)13-25-26-21;1-2-23(28)27-14-19(15-27)17-8-9-18-13-26(10-4-5-16(18)11-17)22-7-3-6-21-20(22)12-24-25-21;1-2-19(26)23-11-15(12-23)13-6-7-16-14(10-13)8-9-24(21(16)27)20-17(22)4-3-5-18(20)25/h2-4,6,8-10,12-14,22,29H,1,5,7,11,15-17H2;3-7,12-13,18H,1,8-11,14H2,2H3,(H,25,26);2-3,6-9,11-12,19H,1,4-5,10,13-15H2,(H,24,25);2-7,10,15,25H,1,8-9,11-12H2
• InChIKey: GQUKVHXURGKGEO-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 226.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1537.85
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(1H-indazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-(2-fluoro-6-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(1H-indazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one (CID 158337821) is 2-(2-fluoro-6-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(1H-indazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-(2-fluoro-6-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(1H-indazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-(2-fluoro-6-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(1H-indazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one is C=CC(=O)N1CC(c2ccc3c(c2)CCCN(c2cc(O)cc4ccccc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)CCCN(c2cccc4[nH]ncc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)CCN(c2c(O)cccc2F)C3=O)C1.C=CC(=O)N1CCC(c2ccc3c(c2)CCN(c2c(C)ccc4[nH]ncc24)C3=O)C1.

What is the InChIKey of 2-(2-fluoro-6-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(1H-indazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one?

The InChIKey is GQUKVHXURGKGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2.C24H24N4O2.C23H24N4O.C21H19FN2O3/c1-2-26(30)28-16-22(17-28)19-9-10-21-15-27(11-5-7-18(21)12-19)25-14-23(29)13-20-6-3-4-8-24(20)25;1-3-22(29)27-10-8-18(14-27)16-5-6-19-17(12-16)9-11-28(24(19)30)23-15(2)4-7-21-20(23)13-25-26-21;1-2-23(28)27-14-19(15-27)17-8-9-18-13-26(10-4-5-16(18)11-17)22-7-3-6-21-20(22)12-24-25-21;1-2-19(26)23-11-15(12-23)13-6-7-16-14(10-13)8-9-24(21(16)27)20-17(22)4-3-5-18(20)25/h2-4,6,8-10,12-14,22,29H,1,5,7,11,15-17H2;3-7,12-13,18H,1,8-11,14H2,2H3,(H,25,26);2-3,6-9,11-12,19H,1,4-5,10,13-15H2,(H,24,25);2-7,10,15,25H,1,8-9,11-12H2.

What are the key properties of 2-(2-fluoro-6-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(1H-indazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one?

2-(2-fluoro-6-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(1H-indazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 1537.85 g/mol, XLogP of 14.66, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoro-6-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(1H-indazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 158337821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158337821 — identifiers, structure, computed properties (public domain)

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