7-amino-6-fluoro-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-4-iodo-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-3,3,4-trimethyl-2H-isoindol-1-one;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;(1R)-1-(5-methylfuran-2-yl)propan-1-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

C87H101B3F5IN12O18 — CID 157280628

IUPAC7-amino-6-fluoro-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-4-iodo-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-3,3,4-trimethyl-2H-isoindol-1-one;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;(1R)-1-(5-methylfuran-2-yl)propan-1-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
SMILESCB1OB(C)OB(C)O1.CC1(C)NC(=O)c2c(N)c(F)cc(I)c21.CC1(C)NC(=O)c2c1ccc(F)c2N.CC[C@@H](N)c1ccc(C)o1.CC[C@@H](Nc1c(Nc2c(F)cc(C)c3c2C(=O)NC3(C)C)c(=O)c1=O)c1ccc(C)o1.COc1c(C)c(=O)c1=O.COc1c(Nc2c(F)cc(C)c3c2C(=O)NC3(C)C)c(=O)c1=O.Cc1cc(F)c(N)c2c1C(C)(C)NC2=O
InChIInChI=1S/C23H24FN3O4.C16H15FN2O4.C11H13FN2O.C10H10FIN2O.C10H11FN2O.C8H13NO.C6H6O3.C3H9B3O3/c1-6-13(14-8-7-11(3)31-14)25-18-19(21(29)20(18)28)26-17-12(24)9-10(2)16-15(17)22(30)27-23(16,4)5;1-6-5-7(17)10(8-9(6)16(2,3)19-15(8)22)18-11-12(20)13(21)14(11)23-4;1-5-4-6(12)9(13)7-8(5)11(2,3)14-10(7)15;1-10(2)7-5(12)3-4(11)8(13)6(7)9(15)14-10;1-10(2)5-3-4-6(11)8(12)7(5)9(14)13-10;1-3-7(9)8-5-4-6(2)10-8;1-3-4(7)5(8)6(3)9-2;1-4-7-5(2)9-6(3)8-4/h7-9,13,25-26H,6H2,1-5H3,(H,27,30);5,18H,1-4H3,(H,19,22);4H,13H2,1-3H3,(H,14,15);3H,13H2,1-2H3,(H,14,15);3-4H,12H2,1-2H3,(H,13,14);4-5,7H,3,9H2,1-2H3;1-2H3;1-3H3/t13-;;;;;7-;;/m1....1../s1
InChIKeyAZPUUBMBNORNRW-UWNJCBEJSA-N
MW1857.16 g/mol
LogP12.45
Rot. Bonds12

About 7-amino-6-fluoro-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-4-iodo-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-3,3,4-trimethyl-2H-isoindol-1-one;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;(1R)-1-(5-methylfuran-2-yl)propan-1-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

7-amino-6-fluoro-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-4-iodo-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-3,3,4-trimethyl-2H-isoindol-1-one;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;(1R)-1-(5-methylfuran-2-yl)propan-1-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (PubChem CID 157280628) has the molecular formula C87H101B3F5IN12O18 and a molecular weight of 1857.16 g/mol. Its IUPAC name is 7-amino-6-fluoro-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-4-iodo-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-3,3,4-trimethyl-2H-isoindol-1-one;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;(1R)-1-(5-methylfuran-2-yl)propan-1-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Name7-amino-6-fluoro-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-4-iodo-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-3,3,4-trimethyl-2H-isoindol-1-one;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;(1R)-1-(5-methylfuran-2-yl)propan-1-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
PubChem CID157280628
Molecular FormulaC87H101B3F5IN12O18
Molecular Weight1857.16 g/mol
Exact Mass1856.66
IUPAC Name7-amino-6-fluoro-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-4-iodo-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-3,3,4-trimethyl-2H-isoindol-1-one;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;(1R)-1-(5-methylfuran-2-yl)propan-1-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
SMILESCB1OB(C)OB(C)O1.CC1(C)NC(=O)c2c(N)c(F)cc(I)c21.CC1(C)NC(=O)c2c1ccc(F)c2N.CC[C@@H](N)c1ccc(C)o1.CC[C@@H](Nc1c(Nc2c(F)cc(C)c3c2C(=O)NC3(C)C)c(=O)c1=O)c1ccc(C)o1.COc1c(C)c(=O)c1=O.COc1c(Nc2c(F)cc(C)c3c2C(=O)NC3(C)C)c(=O)c1=O.Cc1cc(F)c(N)c2c1C(C)(C)NC2=O
InChIInChI=1S/C23H24FN3O4.C16H15FN2O4.C11H13FN2O.C10H10FIN2O.C10H11FN2O.C8H13NO.C6H6O3.C3H9B3O3/c1-6-13(14-8-7-11(3)31-14)25-18-19(21(29)20(18)28)26-17-12(24)9-10(2)16-15(17)22(30)27-23(16,4)5;1-6-5-7(17)10(8-9(6)16(2,3)19-15(8)22)18-11-12(20)13(21)14(11)23-4;1-5-4-6(12)9(13)7-8(5)11(2,3)14-10(7)15;1-10(2)7-5(12)3-4(11)8(13)6(7)9(15)14-10;1-10(2)5-3-4-6(11)8(12)7(5)9(14)13-10;1-3-7(9)8-5-4-6(2)10-8;1-3-4(7)5(8)6(3)9-2;1-4-7-5(2)9-6(3)8-4/h7-9,13,25-26H,6H2,1-5H3,(H,27,30);5,18H,1-4H3,(H,19,22);4H,13H2,1-3H3,(H,14,15);3H,13H2,1-2H3,(H,14,15);3-4H,12H2,1-2H3,(H,13,14);4-5,7H,3,9H2,1-2H3;1-2H3;1-3H3/t13-;;;;;7-;;/m1....1../s1
InChIKeyAZPUUBMBNORNRW-UWNJCBEJSA-N
XLogP12.45
TPSA460.52 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001857.16
LogP ≤ 512.45
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

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 7-amino-6-fluoro-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-4-iodo-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-3,3,4-trimethyl-2H-isoindol-1-one;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;(1R)-1-(5-methylfuran-2-yl)propan-1-amine;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 7-amino-6-fluoro-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-4-iodo-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-3,3,4-trimethyl-2H-isoindol-1-one;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;(1R)-1-(5-methylfuran-2-yl)propan-1-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of 7-amino-6-fluoro-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-4-iodo-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-3,3,4-trimethyl-2H-isoindol-1-one;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;(1R)-1-(5-methylfuran-2-yl)propan-1-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (CID 157280628) is 7-amino-6-fluoro-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-4-iodo-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-3,3,4-trimethyl-2H-isoindol-1-one;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;(1R)-1-(5-methylfuran-2-yl)propan-1-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for 7-amino-6-fluoro-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-4-iodo-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-3,3,4-trimethyl-2H-isoindol-1-one;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;(1R)-1-(5-methylfuran-2-yl)propan-1-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for 7-amino-6-fluoro-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-4-iodo-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-3,3,4-trimethyl-2H-isoindol-1-one;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;(1R)-1-(5-methylfuran-2-yl)propan-1-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is CB1OB(C)OB(C)O1.CC1(C)NC(=O)c2c(N)c(F)cc(I)c21.CC1(C)NC(=O)c2c1ccc(F)c2N.CC[C@@H](N)c1ccc(C)o1.CC[C@@H](Nc1c(Nc2c(F)cc(C)c3c2C(=O)NC3(C)C)c(=O)c1=O)c1ccc(C)o1.COc1c(C)c(=O)c1=O.COc1c(Nc2c(F)cc(C)c3c2C(=O)NC3(C)C)c(=O)c1=O.Cc1cc(F)c(N)c2c1C(C)(C)NC2=O.
What is the InChIKey of 7-amino-6-fluoro-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-4-iodo-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-3,3,4-trimethyl-2H-isoindol-1-one;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;(1R)-1-(5-methylfuran-2-yl)propan-1-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is AZPUUBMBNORNRW-UWNJCBEJSA-N. The full InChI is InChI=1S/C23H24FN3O4.C16H15FN2O4.C11H13FN2O.C10H10FIN2O.C10H11FN2O.C8H13NO.C6H6O3.C3H9B3O3/c1-6-13(14-8-7-11(3)31-14)25-18-19(21(29)20(18)28)26-17-12(24)9-10(2)16-15(17)22(30)27-23(16,4)5;1-6-5-7(17)10(8-9(6)16(2,3)19-15(8)22)18-11-12(20)13(21)14(11)23-4;1-5-4-6(12)9(13)7-8(5)11(2,3)14-10(7)15;1-10(2)7-5(12)3-4(11)8(13)6(7)9(15)14-10;1-10(2)5-3-4-6(11)8(12)7(5)9(14)13-10;1-3-7(9)8-5-4-6(2)10-8;1-3-4(7)5(8)6(3)9-2;1-4-7-5(2)9-6(3)8-4/h7-9,13,25-26H,6H2,1-5H3,(H,27,30);5,18H,1-4H3,(H,19,22);4H,13H2,1-3H3,(H,14,15);3H,13H2,1-2H3,(H,14,15);3-4H,12H2,1-2H3,(H,13,14);4-5,7H,3,9H2,1-2H3;1-2H3;1-3H3/t13-;;;;;7-;;/m1....1../s1.
What are the key properties of 7-amino-6-fluoro-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-4-iodo-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-3,3,4-trimethyl-2H-isoindol-1-one;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;(1R)-1-(5-methylfuran-2-yl)propan-1-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
7-amino-6-fluoro-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-4-iodo-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-3,3,4-trimethyl-2H-isoindol-1-one;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;(1R)-1-(5-methylfuran-2-yl)propan-1-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 1857.16 g/mol, XLogP of 12.45, 12 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-fluoro-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-4-iodo-3,3-dimethyl-2H-isoindol-1-one;7-amino-6-fluoro-3,3,4-trimethyl-2H-isoindol-1-one;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[(5-fluoro-1,1,7-trimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-methoxy-4-methylcyclobut-3-ene-1,2-dione;(1R)-1-(5-methylfuran-2-yl)propan-1-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 157280628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).