(3S)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3S)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutan-1-amine;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;(3R)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;(3S)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;methanol;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

C161H184B3F10I2N21O31 — CID 157380896

IUPAC(3S)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3S)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutan-1-amine;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;(3R)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;(3S)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;methanol;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
SMILESCB1OB(C)OB(C)O1.CCC(C)(C)[C@@H](N)c1cc(C)c(C)o1.CCC(C)(C)[C@@H](Nc1c(Nc2c(F)cc(C)c3c2C(=O)N[C@@H]3C)c(=O)c1=O)c1cc(C)c(C)o1.CCC(C)(C)[C@@H](Nc1c(Nc2c(F)cc(C)c3c2C(=O)N[C@H]3C)c(=O)c1=O)c1cc(C)c(C)o1.CO.CO.COc1c(C)c(=O)c1=O.COc1c(Nc2c(F)cc(C)c3c2C(=O)N[C@@H]3C)c(=O)c1=O.COc1c(Nc2c(F)cc(C)c3c2C(=O)N[C@H]3C)c(=O)c1=O.C[C@@H]1NC(=O)c2c1ccc(F)c2N.C[C@@H]1NC(=O)c2cc(F)cc(I)c21.C[C@H]1NC(=O)c2c1ccc(F)c2N.C[C@H]1NC(=O)c2cc(F)cc(I)c21.Cc1cc(F)c(N)c2c1[C@@H](C)NC2=O.Cc1cc(F)c(N)c2c1[C@H](C)NC2=O
InChIInChI=1S/2C26H30FN3O4.2C15H13FN2O4.C12H21NO.2C10H11FN2O.2C9H7FINO.2C9H9FN2O.C6H6O3.C3H9B3O3.2CH4O/c2*1-8-26(6,7)24(16-10-11(2)14(5)34-16)30-21-20(22(31)23(21)32)29-19-15(27)9-12(3)17-13(4)28-25(33)18(17)19;2*1-5-4-7(16)10(9-8(5)6(2)17-15(9)21)18-11-12(19)13(20)14(11)22-3;1-6-12(4,5)11(13)10-7-8(2)9(3)14-10;2*1-4-3-6(11)9(12)8-7(4)5(2)13-10(8)14;2*1-4-8-6(9(13)12-4)2-5(10)3-7(8)11;2*1-4-5-2-3-6(10)8(11)7(5)9(13)12-4;1-3-4(7)5(8)6(3)9-2;1-4-7-5(2)9-6(3)8-4;2*1-2/h2*9-10,13,24,29-30H,8H2,1-7H3,(H,28,33);2*4,6,18H,1-3H3,(H,17,21);7,11H,6,13H2,1-5H3;2*3,5H,12H2,1-2H3,(H,13,14);2*2-4H,1H3,(H,12,13);2*2-4H,11H2,1H3,(H,12,13);1-2H3;1-3H3;2*2H,1H3/t13-,24+;13-,24-;2*6-;11-;2*5-;4*4-;;;;/m10100101010..../s1
InChIKeyBKWGBNHJSRRJJZ-JTLWICNKSA-N
MW3385.58 g/mol
LogP25.22
Rot. Bonds24

About (3S)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3S)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutan-1-amine;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;(3R)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;(3S)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;methanol;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

(3S)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3S)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutan-1-amine;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;(3R)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;(3S)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;methanol;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (PubChem CID 157380896) has the molecular formula C161H184B3F10I2N21O31 and a molecular weight of 3385.58 g/mol. Its IUPAC name is (3S)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3S)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutan-1-amine;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;(3R)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;(3S)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;methanol;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Name(3S)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3S)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutan-1-amine;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;(3R)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;(3S)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;methanol;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
PubChem CID157380896
Molecular FormulaC161H184B3F10I2N21O31
Molecular Weight3385.58 g/mol
Exact Mass3384.17
IUPAC Name(3S)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3S)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutan-1-amine;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;(3R)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;(3S)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;methanol;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
SMILESCB1OB(C)OB(C)O1.CCC(C)(C)[C@@H](N)c1cc(C)c(C)o1.CCC(C)(C)[C@@H](Nc1c(Nc2c(F)cc(C)c3c2C(=O)N[C@@H]3C)c(=O)c1=O)c1cc(C)c(C)o1.CCC(C)(C)[C@@H](Nc1c(Nc2c(F)cc(C)c3c2C(=O)N[C@H]3C)c(=O)c1=O)c1cc(C)c(C)o1.CO.CO.COc1c(C)c(=O)c1=O.COc1c(Nc2c(F)cc(C)c3c2C(=O)N[C@@H]3C)c(=O)c1=O.COc1c(Nc2c(F)cc(C)c3c2C(=O)N[C@H]3C)c(=O)c1=O.C[C@@H]1NC(=O)c2c1ccc(F)c2N.C[C@@H]1NC(=O)c2cc(F)cc(I)c21.C[C@H]1NC(=O)c2c1ccc(F)c2N.C[C@H]1NC(=O)c2cc(F)cc(I)c21.Cc1cc(F)c(N)c2c1[C@@H](C)NC2=O.Cc1cc(F)c(N)c2c1[C@H](C)NC2=O
InChIInChI=1S/2C26H30FN3O4.2C15H13FN2O4.C12H21NO.2C10H11FN2O.2C9H7FINO.2C9H9FN2O.C6H6O3.C3H9B3O3.2CH4O/c2*1-8-26(6,7)24(16-10-11(2)14(5)34-16)30-21-20(22(31)23(21)32)29-19-15(27)9-12(3)17-13(4)28-25(33)18(17)19;2*1-5-4-7(16)10(9-8(5)6(2)17-15(9)21)18-11-12(19)13(20)14(11)22-3;1-6-12(4,5)11(13)10-7-8(2)9(3)14-10;2*1-4-3-6(11)9(12)8-7(4)5(2)13-10(8)14;2*1-4-8-6(9(13)12-4)2-5(10)3-7(8)11;2*1-4-5-2-3-6(10)8(11)7(5)9(13)12-4;1-3-4(7)5(8)6(3)9-2;1-4-7-5(2)9-6(3)8-4;2*1-2/h2*9-10,13,24,29-30H,8H2,1-7H3,(H,28,33);2*4,6,18H,1-3H3,(H,17,21);7,11H,6,13H2,1-5H3;2*3,5H,12H2,1-2H3,(H,13,14);2*2-4H,1H3,(H,12,13);2*2-4H,11H2,1H3,(H,12,13);1-2H3;1-3H3;2*2H,1H3/t13-,24+;13-,24-;2*6-;11-;2*5-;4*4-;;;;/m10100101010..../s1
InChIKeyBKWGBNHJSRRJJZ-JTLWICNKSA-N
XLogP25.22
TPSA799.24 Ų
H-Bond Donors23
H-Bond Acceptors42
Rotatable Bonds24
Heavy Atoms228
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003385.58
LogP ≤ 525.22
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze (3S)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3S)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutan-1-amine;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;(3R)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;(3S)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;methanol;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3S)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutan-1-amine;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;(3R)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;(3S)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;methanol;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of (3S)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3S)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutan-1-amine;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;(3R)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;(3S)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;methanol;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (CID 157380896) is (3S)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3S)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutan-1-amine;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;(3R)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;(3S)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;methanol;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for (3S)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3S)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutan-1-amine;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;(3R)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;(3S)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;methanol;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for (3S)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3S)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutan-1-amine;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;(3R)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;(3S)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;methanol;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is CB1OB(C)OB(C)O1.CCC(C)(C)[C@@H](N)c1cc(C)c(C)o1.CCC(C)(C)[C@@H](Nc1c(Nc2c(F)cc(C)c3c2C(=O)N[C@@H]3C)c(=O)c1=O)c1cc(C)c(C)o1.CCC(C)(C)[C@@H](Nc1c(Nc2c(F)cc(C)c3c2C(=O)N[C@H]3C)c(=O)c1=O)c1cc(C)c(C)o1.CO.CO.COc1c(C)c(=O)c1=O.COc1c(Nc2c(F)cc(C)c3c2C(=O)N[C@@H]3C)c(=O)c1=O.COc1c(Nc2c(F)cc(C)c3c2C(=O)N[C@H]3C)c(=O)c1=O.C[C@@H]1NC(=O)c2c1ccc(F)c2N.C[C@@H]1NC(=O)c2cc(F)cc(I)c21.C[C@H]1NC(=O)c2c1ccc(F)c2N.C[C@H]1NC(=O)c2cc(F)cc(I)c21.Cc1cc(F)c(N)c2c1[C@@H](C)NC2=O.Cc1cc(F)c(N)c2c1[C@H](C)NC2=O.
What is the InChIKey of (3S)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3S)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutan-1-amine;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;(3R)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;(3S)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;methanol;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is BKWGBNHJSRRJJZ-JTLWICNKSA-N. The full InChI is InChI=1S/2C26H30FN3O4.2C15H13FN2O4.C12H21NO.2C10H11FN2O.2C9H7FINO.2C9H9FN2O.C6H6O3.C3H9B3O3.2CH4O/c2*1-8-26(6,7)24(16-10-11(2)14(5)34-16)30-21-20(22(31)23(21)32)29-19-15(27)9-12(3)17-13(4)28-25(33)18(17)19;2*1-5-4-7(16)10(9-8(5)6(2)17-15(9)21)18-11-12(19)13(20)14(11)22-3;1-6-12(4,5)11(13)10-7-8(2)9(3)14-10;2*1-4-3-6(11)9(12)8-7(4)5(2)13-10(8)14;2*1-4-8-6(9(13)12-4)2-5(10)3-7(8)11;2*1-4-5-2-3-6(10)8(11)7(5)9(13)12-4;1-3-4(7)5(8)6(3)9-2;1-4-7-5(2)9-6(3)8-4;2*1-2/h2*9-10,13,24,29-30H,8H2,1-7H3,(H,28,33);2*4,6,18H,1-3H3,(H,17,21);7,11H,6,13H2,1-5H3;2*3,5H,12H2,1-2H3,(H,13,14);2*2-4H,1H3,(H,12,13);2*2-4H,11H2,1H3,(H,12,13);1-2H3;1-3H3;2*2H,1H3/t13-,24+;13-,24-;2*6-;11-;2*5-;4*4-;;;;/m10100101010..../s1.
What are the key properties of (3S)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3S)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutan-1-amine;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;(3R)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;(3S)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;methanol;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
(3S)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3S)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutan-1-amine;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;(3R)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;(3S)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;methanol;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 3385.58 g/mol, XLogP of 25.22, 24 rotatable bonds, 23 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3,4-dimethyl-2,3-dihydroisoindol-1-one;(3S)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(3R)-7-amino-6-fluoro-3-methyl-2,3-dihydroisoindol-1-one;(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutan-1-amine;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;(3R)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;(3S)-6-fluoro-4-iodo-3-methyl-2,3-dihydroisoindol-1-one;methanol;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 157380896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).