5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;bis(benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;ethane;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C186H179BBr8F10N12O22 — CID 158352614

About 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;bis(benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;ethane;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;bis(benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;ethane;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158352614) has the molecular formula C186H179BBr8F10N12O22 and a molecular weight of 3774.56 g/mol. Its IUPAC name is 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;bis(benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;ethane;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;bis(benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;ethane;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158352614
• Molecular Formula: C186H179BBr8F10N12O22
• Molecular Weight: 3774.56 g/mol
• Exact Mass: 3764.67
• IUPAC Name: 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;bis(benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;ethane;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C(C)OCC.CC.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.FC1(F)c2cc(Br)ccc2-c2ccc(Br)cc21.O=C(COC(=O)[C@@H]1CC2(CC2)CN1C(=O)OCc1ccccc1)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2.O=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)C1.O=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)C1.O=C1c2cc(Br)ccc2-c2ccc(Br)cc21
• InChI: InChI=1S/2C31H25BrF2N2O2.C30H24BrF2NO5.C29H29BrF2N4O3.C25H35BN2O4.C13H6Br2F2.C13H6Br2O.C7H13NO4.C5H10O.C2H6/c2*32-22-7-9-24-23-8-6-20(12-25(23)31(33,34)26(24)14-22)21-13-27(35-16-21)28-15-30(10-11-30)18-36(28)29(37)38-17-19-4-2-1-3-5-19;31-20-7-9-22-21-8-6-19(12-23(21)30(32,33)24(22)13-20)26(35)16-38-27(36)25-14-29(10-11-29)17-34(25)28(37)39-15-18-4-2-1-3-5-18;1-15(2)24(35-27(38)39-3)26(37)36-14-28(8-9-28)12-23(36)25-33-13-22(34-25)16-4-6-18-19-7-5-17(30)11-21(19)29(31,32)20(18)10-16;1-23(2,3)30-22(29)28-18-10-8-15(13-18)21(28)20-14-16-12-17(9-11-19(16)27-20)26-31-24(4,5)25(6,7)32-26;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16,17)11(9)5-7;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7;1-4(2)5(6(9)10)8-7(11)12-3;1-4-6-5(2)3;1-2/h2*1-9,12,14,16,28H,10-11,13,15,17-18H2;1-9,12-13,25H,10-11,14-17H2;4-7,10-11,13,15,23-24H,8-9,12,14H2,1-3H3,(H,33,34)(H,35,38);9,11-12,15,18,21H,8,10,13-14H2,1-7H3;1-6H;1-6H;4-5H,1-3H3,(H,8,11)(H,9,10);2,4H2,1,3H3;1-2H3/t2*28-;25-;23-,24-;15-,18+,21-;;;5-;;/m00000..0../s1
• InChIKey: GSMQUGGRCBYJEQ-RHWNLDNNSA-N
• XLogP: 45.97
• TPSA: 406.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 239
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3774.56
LogP ≤ 5	45.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;bis(benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;ethane;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;bis(benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;ethane;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158352614) is 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;bis(benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;ethane;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;bis(benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;ethane;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;bis(benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;ethane;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(C)OCC.CC.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.FC1(F)c2cc(Br)ccc2-c2ccc(Br)cc21.O=C(COC(=O)[C@@H]1CC2(CC2)CN1C(=O)OCc1ccccc1)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2.O=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)C1.O=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)C1.O=C1c2cc(Br)ccc2-c2ccc(Br)cc21.

What is the InChIKey of 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;bis(benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;ethane;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GSMQUGGRCBYJEQ-RHWNLDNNSA-N. The full InChI is InChI=1S/2C31H25BrF2N2O2.C30H24BrF2NO5.C29H29BrF2N4O3.C25H35BN2O4.C13H6Br2F2.C13H6Br2O.C7H13NO4.C5H10O.C2H6/c2*32-22-7-9-24-23-8-6-20(12-25(23)31(33,34)26(24)14-22)21-13-27(35-16-21)28-15-30(10-11-30)18-36(28)29(37)38-17-19-4-2-1-3-5-19;31-20-7-9-22-21-8-6-19(12-23(21)30(32,33)24(22)13-20)26(35)16-38-27(36)25-14-29(10-11-29)17-34(25)28(37)39-15-18-4-2-1-3-5-18;1-15(2)24(35-27(38)39-3)26(37)36-14-28(8-9-28)12-23(36)25-33-13-22(34-25)16-4-6-18-19-7-5-17(30)11-21(19)29(31,32)20(18)10-16;1-23(2,3)30-22(29)28-18-10-8-15(13-18)21(28)20-14-16-12-17(9-11-19(16)27-20)26-31-24(4,5)25(6,7)32-26;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16,17)11(9)5-7;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7;1-4(2)5(6(9)10)8-7(11)12-3;1-4-6-5(2)3;1-2/h2*1-9,12,14,16,28H,10-11,13,15,17-18H2;1-9,12-13,25H,10-11,14-17H2;4-7,10-11,13,15,23-24H,8-9,12,14H2,1-3H3,(H,33,34)(H,35,38);9,11-12,15,18,21H,8,10,13-14H2,1-7H3;1-6H;1-6H;4-5H,1-3H3,(H,8,11)(H,9,10);2,4H2,1,3H3;1-2H3/t2*28-;25-;23-,24-;15-,18+,21-;;;5-;;/m00000..0../s1.

What are the key properties of 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;bis(benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;ethane;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;bis(benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;ethane;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3774.56 g/mol, XLogP of 45.97, 26 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;bis(benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;ethane;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158352614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).