5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-3H-isoindol-1-one;5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-3H-isoindol-1-one;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C120H154B4Br2F4N10O22S8 — CID 164981699

IUPAC5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-3H-isoindol-1-one;5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-3H-isoindol-1-one;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(=O)Nc1nc(C(F)F)c(-c2cc3c(c([S@@](C)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1.CC(=O)Nc1nc(C(F)F)c(-c2cc3c(c([S@](C)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.C[C@@H](C1CC1)N1Cc2cc(B3OC(C)(C)C(C)(C)O3)cc([S@@](C)=O)c2C1=O.C[C@@H](C1CC1)N1Cc2cc(B3OC(C)(C)C(C)(C)O3)cc([S@](C)=O)c2C1=O.C[C@@H](C1CC1)N1Cc2cc(Br)cc([S@@](C)=O)c2C1=O.C[C@@H](C1CC1)N1Cc2cc(Br)cc([S@](C)=O)c2C1=O
InChIInChI=1S/2C20H28BNO4S.2C20H21F2N3O3S2.2C14H16BrNO2S.C12H24B2O4/c2*1-12(13-7-8-13)22-11-14-9-15(10-16(27(6)24)17(14)18(22)23)21-25-19(2,3)20(4,5)26-21;2*1-9(11-4-5-11)25-8-13-6-12(7-14(30(3)28)15(13)19(25)27)17-16(18(21)22)24-20(29-17)23-10(2)26;2*1-8(9-3-4-9)16-7-10-5-11(15)6-12(19(2)18)13(10)14(16)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h2*9-10,12-13H,7-8,11H2,1-6H3;2*6-7,9,11,18H,4-5,8H2,1-3H3,(H,23,24,26);2*5-6,8-9H,3-4,7H2,1-2H3;1-8H3/t12-,27+;12-,27-;9-,30+;9-,30-;8-,19+;8-,19-;/m000000./s1
InChIKeyFOWLYEMZGRIURQ-CCLUQOBZSA-N
MW2624.18 g/mol
LogP21.48
Rot. Bonds27

About 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-3H-isoindol-1-one;5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-3H-isoindol-1-one;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-3H-isoindol-1-one;5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-3H-isoindol-1-one;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 164981699) has the molecular formula C120H154B4Br2F4N10O22S8 and a molecular weight of 2624.18 g/mol. Its IUPAC name is 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-3H-isoindol-1-one;5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-3H-isoindol-1-one;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-3H-isoindol-1-one;5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-3H-isoindol-1-one;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID164981699
Molecular FormulaC120H154B4Br2F4N10O22S8
Molecular Weight2624.18 g/mol
Exact Mass2620.77
IUPAC Name5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-3H-isoindol-1-one;5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-3H-isoindol-1-one;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(=O)Nc1nc(C(F)F)c(-c2cc3c(c([S@@](C)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1.CC(=O)Nc1nc(C(F)F)c(-c2cc3c(c([S@](C)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.C[C@@H](C1CC1)N1Cc2cc(B3OC(C)(C)C(C)(C)O3)cc([S@@](C)=O)c2C1=O.C[C@@H](C1CC1)N1Cc2cc(B3OC(C)(C)C(C)(C)O3)cc([S@](C)=O)c2C1=O.C[C@@H](C1CC1)N1Cc2cc(Br)cc([S@@](C)=O)c2C1=O.C[C@@H](C1CC1)N1Cc2cc(Br)cc([S@](C)=O)c2C1=O
InChIInChI=1S/2C20H28BNO4S.2C20H21F2N3O3S2.2C14H16BrNO2S.C12H24B2O4/c2*1-12(13-7-8-13)22-11-14-9-15(10-16(27(6)24)17(14)18(22)23)21-25-19(2,3)20(4,5)26-21;2*1-9(11-4-5-11)25-8-13-6-12(7-14(30(3)28)15(13)19(25)27)17-16(18(21)22)24-20(29-17)23-10(2)26;2*1-8(9-3-4-9)16-7-10-5-11(15)6-12(19(2)18)13(10)14(16)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h2*9-10,12-13H,7-8,11H2,1-6H3;2*6-7,9,11,18H,4-5,8H2,1-3H3,(H,23,24,26);2*5-6,8-9H,3-4,7H2,1-2H3;1-8H3/t12-,27+;12-,27-;9-,30+;9-,30-;8-,19+;8-,19-;/m000000./s1
InChIKeyFOWLYEMZGRIURQ-CCLUQOBZSA-N
XLogP21.48
TPSA382.10 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002624.18
LogP ≤ 521.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-3H-isoindol-1-one;5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-3H-isoindol-1-one;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-3H-isoindol-1-one;5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-3H-isoindol-1-one;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-3H-isoindol-1-one;5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-3H-isoindol-1-one;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 164981699) is 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-3H-isoindol-1-one;5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-3H-isoindol-1-one;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-3H-isoindol-1-one;5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-3H-isoindol-1-one;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-3H-isoindol-1-one;5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-3H-isoindol-1-one;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(=O)Nc1nc(C(F)F)c(-c2cc3c(c([S@@](C)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1.CC(=O)Nc1nc(C(F)F)c(-c2cc3c(c([S@](C)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.C[C@@H](C1CC1)N1Cc2cc(B3OC(C)(C)C(C)(C)O3)cc([S@@](C)=O)c2C1=O.C[C@@H](C1CC1)N1Cc2cc(B3OC(C)(C)C(C)(C)O3)cc([S@](C)=O)c2C1=O.C[C@@H](C1CC1)N1Cc2cc(Br)cc([S@@](C)=O)c2C1=O.C[C@@H](C1CC1)N1Cc2cc(Br)cc([S@](C)=O)c2C1=O.
What is the InChIKey of 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-3H-isoindol-1-one;5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-3H-isoindol-1-one;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is FOWLYEMZGRIURQ-CCLUQOBZSA-N. The full InChI is InChI=1S/2C20H28BNO4S.2C20H21F2N3O3S2.2C14H16BrNO2S.C12H24B2O4/c2*1-12(13-7-8-13)22-11-14-9-15(10-16(27(6)24)17(14)18(22)23)21-25-19(2,3)20(4,5)26-21;2*1-9(11-4-5-11)25-8-13-6-12(7-14(30(3)28)15(13)19(25)27)17-16(18(21)22)24-20(29-17)23-10(2)26;2*1-8(9-3-4-9)16-7-10-5-11(15)6-12(19(2)18)13(10)14(16)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h2*9-10,12-13H,7-8,11H2,1-6H3;2*6-7,9,11,18H,4-5,8H2,1-3H3,(H,23,24,26);2*5-6,8-9H,3-4,7H2,1-2H3;1-8H3/t12-,27+;12-,27-;9-,30+;9-,30-;8-,19+;8-,19-;/m000000./s1.
What are the key properties of 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-3H-isoindol-1-one;5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-3H-isoindol-1-one;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-3H-isoindol-1-one;5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-3H-isoindol-1-one;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2624.18 g/mol, XLogP of 21.48, 27 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-3H-isoindol-1-one;5-bromo-2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-3H-isoindol-1-one;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide;2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 164981699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).