8-(5-fluoro-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one

C116H92F4N24O8S — CID 158791199

About 8-(5-fluoro-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one

8-(5-fluoro-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one (PubChem CID 158791199) has the molecular formula C116H92F4N24O8S and a molecular weight of 2058.23 g/mol. Its IUPAC name is 8-(5-fluoro-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-(5-fluoro-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one
• PubChem CID: 158791199
• Molecular Formula: C116H92F4N24O8S
• Molecular Weight: 2058.23 g/mol
• Exact Mass: 2056.72
• IUPAC Name: 8-(5-fluoro-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one
• SMILES: [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(S(N)(=O)=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)c(OC)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(F)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(OC(F)(F)F)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H26N6O2.C29H21F3N6O2.C29H24N6O3S.C28H21FN6O/c1-18(34-29-25(31-4)17-33-20(3)35-29)26-14-21-10-9-13-24(22-15-27(38-5)19(2)32-16-22)28(21)30(37)36(26)23-11-7-6-8-12-23;1-17(36-27-24(33-3)16-35-18(2)37-27)25-13-19-8-7-11-23(20-12-22(15-34-14-20)40-29(30,31)32)26(19)28(39)38(25)21-9-5-4-6-10-21;1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-10-8-14-24(20-9-7-13-23(15-20)39(30,37)38)27(21)29(36)35(26)22-11-5-4-6-12-22;1-17(33-27-24(30-3)16-32-18(2)34-27)25-13-19-8-7-11-23(20-12-21(29)15-31-14-20)26(19)28(36)35(25)22-9-5-4-6-10-22/h6-18H,1-3,5H3,(H,33,34,35);4-17H,1-2H3,(H,35,36,37);4-18H,1-2H3,(H2,30,37,38)(H,32,33,34);4-17H,1-2H3,(H,32,33,34)/t18-;17-;18-;17-/m0000/s1
• InChIKey: ISHLSPIXZLTJBX-JKXVUOIWSA-N
• XLogP: 24.11
• TPSA: 373.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2058.23
LogP ≤ 5	24.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoro-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one?

The IUPAC name of 8-(5-fluoro-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one (CID 158791199) is 8-(5-fluoro-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one.

What is the SMILES notation for 8-(5-fluoro-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one?

The canonical SMILES for 8-(5-fluoro-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one is [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(S(N)(=O)=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)c(OC)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(F)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(OC(F)(F)F)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 8-(5-fluoro-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one?

The InChIKey is ISHLSPIXZLTJBX-JKXVUOIWSA-N. The full InChI is InChI=1S/C30H26N6O2.C29H21F3N6O2.C29H24N6O3S.C28H21FN6O/c1-18(34-29-25(31-4)17-33-20(3)35-29)26-14-21-10-9-13-24(22-15-27(38-5)19(2)32-16-22)28(21)30(37)36(26)23-11-7-6-8-12-23;1-17(36-27-24(33-3)16-35-18(2)37-27)25-13-19-8-7-11-23(20-12-22(15-34-14-20)40-29(30,31)32)26(19)28(39)38(25)21-9-5-4-6-10-21;1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-10-8-14-24(20-9-7-13-23(15-20)39(30,37)38)27(21)29(36)35(26)22-11-5-4-6-12-22;1-17(33-27-24(30-3)16-32-18(2)34-27)25-13-19-8-7-11-23(20-12-21(29)15-31-14-20)26(19)28(36)35(25)22-9-5-4-6-10-22/h6-18H,1-3,5H3,(H,33,34,35);4-17H,1-2H3,(H,35,36,37);4-18H,1-2H3,(H2,30,37,38)(H,32,33,34);4-17H,1-2H3,(H,32,33,34)/t18-;17-;18-;17-/m0000/s1.

What are the key properties of 8-(5-fluoro-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one?

8-(5-fluoro-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one has a molecular weight of 2058.23 g/mol, XLogP of 24.11, 23 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-fluoro-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 158791199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).