8-fluoro-6-(2-methylbut-3-yn-2-yl)-2-[2-methyl-3-[1-methyl-5-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one;(3E)-2,2,3-trimethyl-5-methylidenehepta-3,6-dienenitrile

C46H49FN6O3 — CID 144695690

IUPAC8-fluoro-6-(2-methylbut-3-yn-2-yl)-2-[2-methyl-3-[1-methyl-5-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one;(3E)-2,2,3-trimethyl-5-methylidenehepta-3,6-dienenitrile
SMILESC#CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(OC(C)(C)C)cn5)c(=O)n(C)n4)c3C)ccc2c1.C=CC(=C)/C=C(\C)C(C)(C)C#N
InChIInChI=1S/C35H34FN5O3.C11H15N/c1-9-35(6,7)23-17-22-15-16-41(33(43)31(22)26(36)18-23)29-12-10-11-25(21(29)2)27-19-28(32(42)40(8)39-27)38-30-14-13-24(20-37-30)44-34(3,4)5;1-6-9(2)7-10(3)11(4,5)8-12/h1,10-20H,2-8H3,(H,37,38);6-7H,1-2H2,3-5H3/b;10-7+
InChIKeyXVUNMJWRYKGAHF-FXRCEOBJSA-N
MW752.93 g/mol
LogP9.65
Rot. Bonds9

About 8-fluoro-6-(2-methylbut-3-yn-2-yl)-2-[2-methyl-3-[1-methyl-5-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one;(3E)-2,2,3-trimethyl-5-methylidenehepta-3,6-dienenitrile

8-fluoro-6-(2-methylbut-3-yn-2-yl)-2-[2-methyl-3-[1-methyl-5-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one;(3E)-2,2,3-trimethyl-5-methylidenehepta-3,6-dienenitrile (PubChem CID 144695690) has the molecular formula C46H49FN6O3 and a molecular weight of 752.93 g/mol. Its IUPAC name is 8-fluoro-6-(2-methylbut-3-yn-2-yl)-2-[2-methyl-3-[1-methyl-5-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one;(3E)-2,2,3-trimethyl-5-methylidenehepta-3,6-dienenitrile.

Molecular Properties

Compound Name8-fluoro-6-(2-methylbut-3-yn-2-yl)-2-[2-methyl-3-[1-methyl-5-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one;(3E)-2,2,3-trimethyl-5-methylidenehepta-3,6-dienenitrile
PubChem CID144695690
Molecular FormulaC46H49FN6O3
Molecular Weight752.93 g/mol
Exact Mass752.39
IUPAC Name8-fluoro-6-(2-methylbut-3-yn-2-yl)-2-[2-methyl-3-[1-methyl-5-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one;(3E)-2,2,3-trimethyl-5-methylidenehepta-3,6-dienenitrile
SMILESC#CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(OC(C)(C)C)cn5)c(=O)n(C)n4)c3C)ccc2c1.C=CC(=C)/C=C(\C)C(C)(C)C#N
InChIInChI=1S/C35H34FN5O3.C11H15N/c1-9-35(6,7)23-17-22-15-16-41(33(43)31(22)26(36)18-23)29-12-10-11-25(21(29)2)27-19-28(32(42)40(8)39-27)38-30-14-13-24(20-37-30)44-34(3,4)5;1-6-9(2)7-10(3)11(4,5)8-12/h1,10-20H,2-8H3,(H,37,38);6-7H,1-2H2,3-5H3/b;10-7+
InChIKeyXVUNMJWRYKGAHF-FXRCEOBJSA-N
XLogP9.65
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.93
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-(2-methylbut-3-yn-2-yl)-2-[2-methyl-3-[1-methyl-5-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one;(3E)-2,2,3-trimethyl-5-methylidenehepta-3,6-dienenitrile?
The IUPAC name of 8-fluoro-6-(2-methylbut-3-yn-2-yl)-2-[2-methyl-3-[1-methyl-5-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one;(3E)-2,2,3-trimethyl-5-methylidenehepta-3,6-dienenitrile (CID 144695690) is 8-fluoro-6-(2-methylbut-3-yn-2-yl)-2-[2-methyl-3-[1-methyl-5-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one;(3E)-2,2,3-trimethyl-5-methylidenehepta-3,6-dienenitrile.
What is the SMILES notation for 8-fluoro-6-(2-methylbut-3-yn-2-yl)-2-[2-methyl-3-[1-methyl-5-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one;(3E)-2,2,3-trimethyl-5-methylidenehepta-3,6-dienenitrile?
The canonical SMILES for 8-fluoro-6-(2-methylbut-3-yn-2-yl)-2-[2-methyl-3-[1-methyl-5-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one;(3E)-2,2,3-trimethyl-5-methylidenehepta-3,6-dienenitrile is C#CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(OC(C)(C)C)cn5)c(=O)n(C)n4)c3C)ccc2c1.C=CC(=C)/C=C(\C)C(C)(C)C#N.
What is the InChIKey of 8-fluoro-6-(2-methylbut-3-yn-2-yl)-2-[2-methyl-3-[1-methyl-5-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one;(3E)-2,2,3-trimethyl-5-methylidenehepta-3,6-dienenitrile?
The InChIKey is XVUNMJWRYKGAHF-FXRCEOBJSA-N. The full InChI is InChI=1S/C35H34FN5O3.C11H15N/c1-9-35(6,7)23-17-22-15-16-41(33(43)31(22)26(36)18-23)29-12-10-11-25(21(29)2)27-19-28(32(42)40(8)39-27)38-30-14-13-24(20-37-30)44-34(3,4)5;1-6-9(2)7-10(3)11(4,5)8-12/h1,10-20H,2-8H3,(H,37,38);6-7H,1-2H2,3-5H3/b;10-7+.
What are the key properties of 8-fluoro-6-(2-methylbut-3-yn-2-yl)-2-[2-methyl-3-[1-methyl-5-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one;(3E)-2,2,3-trimethyl-5-methylidenehepta-3,6-dienenitrile?
8-fluoro-6-(2-methylbut-3-yn-2-yl)-2-[2-methyl-3-[1-methyl-5-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one;(3E)-2,2,3-trimethyl-5-methylidenehepta-3,6-dienenitrile has a molecular weight of 752.93 g/mol, XLogP of 9.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-(2-methylbut-3-yn-2-yl)-2-[2-methyl-3-[1-methyl-5-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one;(3E)-2,2,3-trimethyl-5-methylidenehepta-3,6-dienenitrile is sourced from PubChem (CID 144695690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).