4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-2-methylisoquinolin-1-one;4-bromo-2-methylisoquinolin-1-one;but-2-ynoic acid;N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1H-isoquinolin-4-yl)phenyl]but-2-ynamide;4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C80H68BBrF6N6O10 — CID 159180858

IUPAC4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-2-methylisoquinolin-1-one;4-bromo-2-methylisoquinolin-1-one;but-2-ynoic acid;N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1H-isoquinolin-4-yl)phenyl]but-2-ynamide;4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC#CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(C2=CN(C)Cc3ccccc32)c1.CC#CC(=O)O.CC1(C)OB(c2cc(N)ccc2Oc2ccc(F)cc2F)OC1(C)C.Cn1cc(-c2cc(N)ccc2Oc2ccc(F)cc2F)c2ccccc2c1=O.Cn1cc(Br)c2ccccc2c1=O
InChIInChI=1S/C26H20F2N2O2.C22H16F2N2O2.C18H20BF2NO3.C10H8BrNO.C4H4O2/c1-3-6-26(31)29-19-10-12-24(32-25-11-9-18(27)13-23(25)28)21(14-19)22-16-30(2)15-17-7-4-5-8-20(17)22;1-26-12-18(15-4-2-3-5-16(15)22(26)27)17-11-14(25)7-9-20(17)28-21-8-6-13(23)10-19(21)24;1-17(2)18(3,4)25-19(24-17)13-10-12(22)6-8-15(13)23-16-7-5-11(20)9-14(16)21;1-12-6-9(11)7-4-2-3-5-8(7)10(12)13;1-2-3-4(5)6/h4-5,7-14,16H,15H2,1-2H3,(H,29,31);2-12H,25H2,1H3;5-10H,22H2,1-4H3;2-6H,1H3;1H3,(H,5,6)
InChIKeyKMWHMCFWIPFRKQ-UHFFFAOYSA-N
MW1478.16 g/mol
LogP16.45
Rot. Bonds10

About 4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-2-methylisoquinolin-1-one;4-bromo-2-methylisoquinolin-1-one;but-2-ynoic acid;N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1H-isoquinolin-4-yl)phenyl]but-2-ynamide;4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-2-methylisoquinolin-1-one;4-bromo-2-methylisoquinolin-1-one;but-2-ynoic acid;N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1H-isoquinolin-4-yl)phenyl]but-2-ynamide;4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 159180858) has the molecular formula C80H68BBrF6N6O10 and a molecular weight of 1478.16 g/mol. Its IUPAC name is 4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-2-methylisoquinolin-1-one;4-bromo-2-methylisoquinolin-1-one;but-2-ynoic acid;N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1H-isoquinolin-4-yl)phenyl]but-2-ynamide;4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-2-methylisoquinolin-1-one;4-bromo-2-methylisoquinolin-1-one;but-2-ynoic acid;N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1H-isoquinolin-4-yl)phenyl]but-2-ynamide;4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID159180858
Molecular FormulaC80H68BBrF6N6O10
Molecular Weight1478.16 g/mol
Exact Mass1476.42
IUPAC Name4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-2-methylisoquinolin-1-one;4-bromo-2-methylisoquinolin-1-one;but-2-ynoic acid;N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1H-isoquinolin-4-yl)phenyl]but-2-ynamide;4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC#CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(C2=CN(C)Cc3ccccc32)c1.CC#CC(=O)O.CC1(C)OB(c2cc(N)ccc2Oc2ccc(F)cc2F)OC1(C)C.Cn1cc(-c2cc(N)ccc2Oc2ccc(F)cc2F)c2ccccc2c1=O.Cn1cc(Br)c2ccccc2c1=O
InChIInChI=1S/C26H20F2N2O2.C22H16F2N2O2.C18H20BF2NO3.C10H8BrNO.C4H4O2/c1-3-6-26(31)29-19-10-12-24(32-25-11-9-18(27)13-23(25)28)21(14-19)22-16-30(2)15-17-7-4-5-8-20(17)22;1-26-12-18(15-4-2-3-5-16(15)22(26)27)17-11-14(25)7-9-20(17)28-21-8-6-13(23)10-19(21)24;1-17(2)18(3,4)25-19(24-17)13-10-12(22)6-8-15(13)23-16-7-5-11(20)9-14(16)21;1-12-6-9(11)7-4-2-3-5-8(7)10(12)13;1-2-3-4(5)6/h4-5,7-14,16H,15H2,1-2H3,(H,29,31);2-12H,25H2,1H3;5-10H,22H2,1-4H3;2-6H,1H3;1H3,(H,5,6)
InChIKeyKMWHMCFWIPFRKQ-UHFFFAOYSA-N
XLogP16.45
TPSA211.83 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001478.16
LogP ≤ 516.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-2-methylisoquinolin-1-one;4-bromo-2-methylisoquinolin-1-one;but-2-ynoic acid;N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1H-isoquinolin-4-yl)phenyl]but-2-ynamide;4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-2-methylisoquinolin-1-one;4-bromo-2-methylisoquinolin-1-one;but-2-ynoic acid;N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1H-isoquinolin-4-yl)phenyl]but-2-ynamide;4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-2-methylisoquinolin-1-one;4-bromo-2-methylisoquinolin-1-one;but-2-ynoic acid;N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1H-isoquinolin-4-yl)phenyl]but-2-ynamide;4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 159180858) is 4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-2-methylisoquinolin-1-one;4-bromo-2-methylisoquinolin-1-one;but-2-ynoic acid;N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1H-isoquinolin-4-yl)phenyl]but-2-ynamide;4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-2-methylisoquinolin-1-one;4-bromo-2-methylisoquinolin-1-one;but-2-ynoic acid;N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1H-isoquinolin-4-yl)phenyl]but-2-ynamide;4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-2-methylisoquinolin-1-one;4-bromo-2-methylisoquinolin-1-one;but-2-ynoic acid;N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1H-isoquinolin-4-yl)phenyl]but-2-ynamide;4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC#CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(C2=CN(C)Cc3ccccc32)c1.CC#CC(=O)O.CC1(C)OB(c2cc(N)ccc2Oc2ccc(F)cc2F)OC1(C)C.Cn1cc(-c2cc(N)ccc2Oc2ccc(F)cc2F)c2ccccc2c1=O.Cn1cc(Br)c2ccccc2c1=O.
What is the InChIKey of 4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-2-methylisoquinolin-1-one;4-bromo-2-methylisoquinolin-1-one;but-2-ynoic acid;N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1H-isoquinolin-4-yl)phenyl]but-2-ynamide;4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is KMWHMCFWIPFRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O2.C22H16F2N2O2.C18H20BF2NO3.C10H8BrNO.C4H4O2/c1-3-6-26(31)29-19-10-12-24(32-25-11-9-18(27)13-23(25)28)21(14-19)22-16-30(2)15-17-7-4-5-8-20(17)22;1-26-12-18(15-4-2-3-5-16(15)22(26)27)17-11-14(25)7-9-20(17)28-21-8-6-13(23)10-19(21)24;1-17(2)18(3,4)25-19(24-17)13-10-12(22)6-8-15(13)23-16-7-5-11(20)9-14(16)21;1-12-6-9(11)7-4-2-3-5-8(7)10(12)13;1-2-3-4(5)6/h4-5,7-14,16H,15H2,1-2H3,(H,29,31);2-12H,25H2,1H3;5-10H,22H2,1-4H3;2-6H,1H3;1H3,(H,5,6).
What are the key properties of 4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-2-methylisoquinolin-1-one;4-bromo-2-methylisoquinolin-1-one;but-2-ynoic acid;N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1H-isoquinolin-4-yl)phenyl]but-2-ynamide;4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-2-methylisoquinolin-1-one;4-bromo-2-methylisoquinolin-1-one;but-2-ynoic acid;N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1H-isoquinolin-4-yl)phenyl]but-2-ynamide;4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1478.16 g/mol, XLogP of 16.45, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-2-methylisoquinolin-1-one;4-bromo-2-methylisoquinolin-1-one;but-2-ynoic acid;N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1H-isoquinolin-4-yl)phenyl]but-2-ynamide;4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 159180858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).