8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide

C96H76Cl4F2N18O6 — CID 159970261

IUPAC8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide
SMILESC=C(N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1)c1cnc2cccnn12.C=C(N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)c1cnc2cccnn12.Cc1nccnc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.Cc1nccnc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H19ClFN5O.C25H20ClN5O.C23H18ClFN4O2.C23H19ClN4O2/c1-15(30-16(2)22-14-28-23-7-4-12-29-32(22)23)21-13-17-5-3-6-20(26)24(17)25(33)31(21)19-10-8-18(27)9-11-19;1-16(29-17(2)22-15-27-23-12-7-13-28-31(22)23)21-14-18-8-6-11-20(26)24(18)25(32)30(21)19-9-4-3-5-10-19;1-13(28-22(30)21-14(2)26-10-11-27-21)19-12-15-4-3-5-18(24)20(15)23(31)29(19)17-8-6-16(25)7-9-17;1-14(27-22(29)21-15(2)25-11-12-26-21)19-13-16-7-6-10-18(24)20(16)23(30)28(19)17-8-4-3-5-9-17/h3-15,30H,2H2,1H3;3-16,29H,2H2,1H3;3-13H,1-2H3,(H,28,30);3-14H,1-2H3,(H,27,29)/t15-;16-;13-;14-/m0000/s1
InChIKeyOELLHGQSTZVOMT-JQSOQQHDSA-N
MW1757.59 g/mol
LogP18.76
Rot. Bonds18

About 8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide

8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide (PubChem CID 159970261) has the molecular formula C96H76Cl4F2N18O6 and a molecular weight of 1757.59 g/mol. Its IUPAC name is 8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide
PubChem CID159970261
Molecular FormulaC96H76Cl4F2N18O6
Molecular Weight1757.59 g/mol
Exact Mass1754.49
IUPAC Name8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide
SMILESC=C(N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1)c1cnc2cccnn12.C=C(N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)c1cnc2cccnn12.Cc1nccnc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.Cc1nccnc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H19ClFN5O.C25H20ClN5O.C23H18ClFN4O2.C23H19ClN4O2/c1-15(30-16(2)22-14-28-23-7-4-12-29-32(22)23)21-13-17-5-3-6-20(26)24(17)25(33)31(21)19-10-8-18(27)9-11-19;1-16(29-17(2)22-15-27-23-12-7-13-28-31(22)23)21-14-18-8-6-11-20(26)24(18)25(32)30(21)19-9-4-3-5-10-19;1-13(28-22(30)21-14(2)26-10-11-27-21)19-12-15-4-3-5-18(24)20(15)23(31)29(19)17-8-6-16(25)7-9-17;1-14(27-22(29)21-15(2)25-11-12-26-21)19-13-16-7-6-10-18(24)20(16)23(30)28(19)17-8-4-3-5-9-17/h3-15,30H,2H2,1H3;3-16,29H,2H2,1H3;3-13H,1-2H3,(H,28,30);3-14H,1-2H3,(H,27,29)/t15-;16-;13-;14-/m0000/s1
InChIKeyOELLHGQSTZVOMT-JQSOQQHDSA-N
XLogP18.76
TPSA282.20 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001757.59
LogP ≤ 518.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841854
(S)-2-Amino-N-(1-(8-chloro-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl)ethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841941
2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89842220
4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162662408
2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002727
US20230286958, Example 26
CID 162520503
US20230286958, Example 27
CID 166898819
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123792384
2-amino-N-[(1S)-1-[8-chloro-2-[2-(1-methyltetrazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002654
2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002668
2-amino-N-[(1S)-1-[8-chloro-2-[2-(2-methyltetrazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002670
2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002701

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide?
The IUPAC name of 8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide (CID 159970261) is 8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide.
What is the SMILES notation for 8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide?
The canonical SMILES for 8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide is C=C(N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1)c1cnc2cccnn12.C=C(N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)c1cnc2cccnn12.Cc1nccnc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.Cc1nccnc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide?
The InChIKey is OELLHGQSTZVOMT-JQSOQQHDSA-N. The full InChI is InChI=1S/C25H19ClFN5O.C25H20ClN5O.C23H18ClFN4O2.C23H19ClN4O2/c1-15(30-16(2)22-14-28-23-7-4-12-29-32(22)23)21-13-17-5-3-6-20(26)24(17)25(33)31(21)19-10-8-18(27)9-11-19;1-16(29-17(2)22-15-27-23-12-7-13-28-31(22)23)21-14-18-8-6-11-20(26)24(18)25(32)30(21)19-9-4-3-5-10-19;1-13(28-22(30)21-14(2)26-10-11-27-21)19-12-15-4-3-5-18(24)20(15)23(31)29(19)17-8-6-16(25)7-9-17;1-14(27-22(29)21-15(2)25-11-12-26-21)19-13-16-7-6-10-18(24)20(16)23(30)28(19)17-8-4-3-5-9-17/h3-15,30H,2H2,1H3;3-16,29H,2H2,1H3;3-13H,1-2H3,(H,28,30);3-14H,1-2H3,(H,27,29)/t15-;16-;13-;14-/m0000/s1.
What are the key properties of 8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide?
8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide has a molecular weight of 1757.59 g/mol, XLogP of 18.76, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide is sourced from PubChem (CID 159970261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).