4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane

C57H54BBrF2N4O6 — CID 162099613

IUPAC4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane
SMILESC.CC1(C)OB(c2ccc(CC(=O)N3Cc4ccccc4C3)cc2F)OC1(C)C.O=C(Cc1ccc(-c2c[nH]c(=O)c3ccccc23)c(F)c1)N1Cc2ccccc2C1.O=c1[nH]cc(Br)c2ccccc12
InChIInChI=1S/C25H19FN2O2.C22H25BFNO3.C9H6BrNO.CH4/c26-23-11-16(12-24(29)28-14-17-5-1-2-6-18(17)15-28)9-10-20(23)22-13-27-25(30)21-8-4-3-7-19(21)22;1-21(2)22(3,4)28-23(27-21)18-10-9-15(11-19(18)24)12-20(26)25-13-16-7-5-6-8-17(16)14-25;10-8-5-11-9(12)7-4-2-1-3-6(7)8;/h1-11,13H,12,14-15H2,(H,27,30);5-11H,12-14H2,1-4H3;1-5H,(H,11,12);1H4
InChIKeyZERYBTFEFQSFFM-UHFFFAOYSA-N
MW1019.79 g/mol
LogP10.56
Rot. Bonds6

About 4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane

4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane (PubChem CID 162099613) has the molecular formula C57H54BBrF2N4O6 and a molecular weight of 1019.79 g/mol. Its IUPAC name is 4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane.

Molecular Properties

Compound Name4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane
PubChem CID162099613
Molecular FormulaC57H54BBrF2N4O6
Molecular Weight1019.79 g/mol
Exact Mass1018.33
IUPAC Name4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane
SMILESC.CC1(C)OB(c2ccc(CC(=O)N3Cc4ccccc4C3)cc2F)OC1(C)C.O=C(Cc1ccc(-c2c[nH]c(=O)c3ccccc23)c(F)c1)N1Cc2ccccc2C1.O=c1[nH]cc(Br)c2ccccc12
InChIInChI=1S/C25H19FN2O2.C22H25BFNO3.C9H6BrNO.CH4/c26-23-11-16(12-24(29)28-14-17-5-1-2-6-18(17)15-28)9-10-20(23)22-13-27-25(30)21-8-4-3-7-19(21)22;1-21(2)22(3,4)28-23(27-21)18-10-9-15(11-19(18)24)12-20(26)25-13-16-7-5-6-8-17(16)14-25;10-8-5-11-9(12)7-4-2-1-3-6(7)8;/h1-11,13H,12,14-15H2,(H,27,30);5-11H,12-14H2,1-4H3;1-5H,(H,11,12);1H4
InChIKeyZERYBTFEFQSFFM-UHFFFAOYSA-N
XLogP10.56
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.79
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane?
The IUPAC name of 4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane (CID 162099613) is 4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane.
What is the SMILES notation for 4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane?
The canonical SMILES for 4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane is C.CC1(C)OB(c2ccc(CC(=O)N3Cc4ccccc4C3)cc2F)OC1(C)C.O=C(Cc1ccc(-c2c[nH]c(=O)c3ccccc23)c(F)c1)N1Cc2ccccc2C1.O=c1[nH]cc(Br)c2ccccc12.
What is the InChIKey of 4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane?
The InChIKey is ZERYBTFEFQSFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O2.C22H25BFNO3.C9H6BrNO.CH4/c26-23-11-16(12-24(29)28-14-17-5-1-2-6-18(17)15-28)9-10-20(23)22-13-27-25(30)21-8-4-3-7-19(21)22;1-21(2)22(3,4)28-23(27-21)18-10-9-15(11-19(18)24)12-20(26)25-13-16-7-5-6-8-17(16)14-25;10-8-5-11-9(12)7-4-2-1-3-6(7)8;/h1-11,13H,12,14-15H2,(H,27,30);5-11H,12-14H2,1-4H3;1-5H,(H,11,12);1H4.
What are the key properties of 4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane?
4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane has a molecular weight of 1019.79 g/mol, XLogP of 10.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane is sourced from PubChem (CID 162099613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).