tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane

C155H170BBr3Cl2F4N16O22 — CID 157065992

IUPACtert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane
SMILESBrB(Br)Br.CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2.COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2c1ccc(OCC=O)cc1.COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2c1ccc(OCCN2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)cc1.ClCCl.O=C1CC[C@H](N2Cc3cc(OCCN4C[C@H]5C[C@@H]4CN5CCOc4ccc(C5c6ccc(O)cc6CCN5c5ccc(F)cc5)cc4)ccc3C2=O)C(=O)N1.O=CCOc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O.Oc1ccc2c(c1)CCN(c1ccc(F)cc1)C2c1ccc(OCCN2C[C@H]3C[C@@H]2CN3)cc1
InChIInChI=1S/C43H44FN5O6.C34H40FN3O4.C28H30FN3O2.C24H22FNO3.C15H14N2O5.C10H18N2O2.CH2Cl2.BBr3/c44-30-3-5-31(6-4-30)48-16-15-28-21-34(50)7-11-37(28)41(48)27-1-8-35(9-2-27)54-19-17-46-25-33-23-32(46)26-47(33)18-20-55-36-10-12-38-29(22-36)24-49(43(38)53)39-13-14-40(51)45-42(39)52;1-34(2,3)42-33(39)38-22-27-20-28(38)21-36(27)17-18-41-29-11-5-23(6-12-29)32-31-14-13-30(40-4)19-24(31)15-16-37(32)26-9-7-25(35)8-10-26;29-21-3-5-23(6-4-21)32-12-11-20-15-25(33)7-10-27(20)28(32)19-1-8-26(9-2-19)34-14-13-31-18-22-16-24(31)17-30-22;1-28-22-10-11-23-18(16-22)12-13-26(20-6-4-19(25)5-7-20)24(23)17-2-8-21(9-3-17)29-15-14-27;18-5-6-22-10-1-2-11-9(7-10)8-17(15(11)21)12-3-4-13(19)16-14(12)20;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;2-1-3;2-1(3)4/h1-12,21-22,32-33,39,41,50H,13-20,23-26H2,(H,45,51,52);5-14,19,27-28,32H,15-18,20-22H2,1-4H3;1-10,15,22,24,28,30,33H,11-14,16-18H2;2-11,14,16,24H,12-13,15H2,1H3;1-2,5,7,12H,3-4,6,8H2,(H,16,19,20);7-8,11H,4-6H2,1-3H3;1H2;/t32-,33-,39+,41?;27-,28-,32?;22-,24-,28?;;12-;7-,8-;;/m111.01../s1
InChIKeyABWNLUPQCSMYGZ-NRTFLIBGSA-N
MW3006.58 g/mol
LogP23.96
Rot. Bonds34

About tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane

tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane (PubChem CID 157065992) has the molecular formula C155H170BBr3Cl2F4N16O22 and a molecular weight of 3006.58 g/mol. Its IUPAC name is tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane.

Molecular Properties

Compound Nametert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane
PubChem CID157065992
Molecular FormulaC155H170BBr3Cl2F4N16O22
Molecular Weight3006.58 g/mol
Exact Mass3000.96
IUPAC Nametert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane
SMILESBrB(Br)Br.CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2.COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2c1ccc(OCC=O)cc1.COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2c1ccc(OCCN2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)cc1.ClCCl.O=C1CC[C@H](N2Cc3cc(OCCN4C[C@H]5C[C@@H]4CN5CCOc4ccc(C5c6ccc(O)cc6CCN5c5ccc(F)cc5)cc4)ccc3C2=O)C(=O)N1.O=CCOc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O.Oc1ccc2c(c1)CCN(c1ccc(F)cc1)C2c1ccc(OCCN2C[C@H]3C[C@@H]2CN3)cc1
InChIInChI=1S/C43H44FN5O6.C34H40FN3O4.C28H30FN3O2.C24H22FNO3.C15H14N2O5.C10H18N2O2.CH2Cl2.BBr3/c44-30-3-5-31(6-4-30)48-16-15-28-21-34(50)7-11-37(28)41(48)27-1-8-35(9-2-27)54-19-17-46-25-33-23-32(46)26-47(33)18-20-55-36-10-12-38-29(22-36)24-49(43(38)53)39-13-14-40(51)45-42(39)52;1-34(2,3)42-33(39)38-22-27-20-28(38)21-36(27)17-18-41-29-11-5-23(6-12-29)32-31-14-13-30(40-4)19-24(31)15-16-37(32)26-9-7-25(35)8-10-26;29-21-3-5-23(6-4-21)32-12-11-20-15-25(33)7-10-27(20)28(32)19-1-8-26(9-2-19)34-14-13-31-18-22-16-24(31)17-30-22;1-28-22-10-11-23-18(16-22)12-13-26(20-6-4-19(25)5-7-20)24(23)17-2-8-21(9-3-17)29-15-14-27;18-5-6-22-10-1-2-11-9(7-10)8-17(15(11)21)12-3-4-13(19)16-14(12)20;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;2-1-3;2-1(3)4/h1-12,21-22,32-33,39,41,50H,13-20,23-26H2,(H,45,51,52);5-14,19,27-28,32H,15-18,20-22H2,1-4H3;1-10,15,22,24,28,30,33H,11-14,16-18H2;2-11,14,16,24H,12-13,15H2,1H3;1-2,5,7,12H,3-4,6,8H2,(H,16,19,20);7-8,11H,4-6H2,1-3H3;1H2;/t32-,33-,39+,41?;27-,28-,32?;22-,24-,28?;;12-;7-,8-;;/m111.01../s1
InChIKeyABWNLUPQCSMYGZ-NRTFLIBGSA-N
XLogP23.96
TPSA390.46 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds34
Heavy Atoms203
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003006.58
LogP ≤ 523.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane?
The IUPAC name of tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane (CID 157065992) is tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane.
What is the SMILES notation for tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane?
The canonical SMILES for tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane is BrB(Br)Br.CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2.COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2c1ccc(OCC=O)cc1.COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2c1ccc(OCCN2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)cc1.ClCCl.O=C1CC[C@H](N2Cc3cc(OCCN4C[C@H]5C[C@@H]4CN5CCOc4ccc(C5c6ccc(O)cc6CCN5c5ccc(F)cc5)cc4)ccc3C2=O)C(=O)N1.O=CCOc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O.Oc1ccc2c(c1)CCN(c1ccc(F)cc1)C2c1ccc(OCCN2C[C@H]3C[C@@H]2CN3)cc1.
What is the InChIKey of tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane?
The InChIKey is ABWNLUPQCSMYGZ-NRTFLIBGSA-N. The full InChI is InChI=1S/C43H44FN5O6.C34H40FN3O4.C28H30FN3O2.C24H22FNO3.C15H14N2O5.C10H18N2O2.CH2Cl2.BBr3/c44-30-3-5-31(6-4-30)48-16-15-28-21-34(50)7-11-37(28)41(48)27-1-8-35(9-2-27)54-19-17-46-25-33-23-32(46)26-47(33)18-20-55-36-10-12-38-29(22-36)24-49(43(38)53)39-13-14-40(51)45-42(39)52;1-34(2,3)42-33(39)38-22-27-20-28(38)21-36(27)17-18-41-29-11-5-23(6-12-29)32-31-14-13-30(40-4)19-24(31)15-16-37(32)26-9-7-25(35)8-10-26;29-21-3-5-23(6-4-21)32-12-11-20-15-25(33)7-10-27(20)28(32)19-1-8-26(9-2-19)34-14-13-31-18-22-16-24(31)17-30-22;1-28-22-10-11-23-18(16-22)12-13-26(20-6-4-19(25)5-7-20)24(23)17-2-8-21(9-3-17)29-15-14-27;18-5-6-22-10-1-2-11-9(7-10)8-17(15(11)21)12-3-4-13(19)16-14(12)20;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;2-1-3;2-1(3)4/h1-12,21-22,32-33,39,41,50H,13-20,23-26H2,(H,45,51,52);5-14,19,27-28,32H,15-18,20-22H2,1-4H3;1-10,15,22,24,28,30,33H,11-14,16-18H2;2-11,14,16,24H,12-13,15H2,1H3;1-2,5,7,12H,3-4,6,8H2,(H,16,19,20);7-8,11H,4-6H2,1-3H3;1H2;/t32-,33-,39+,41?;27-,28-,32?;22-,24-,28?;;12-;7-,8-;;/m111.01../s1.
What are the key properties of tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane?
tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane has a molecular weight of 3006.58 g/mol, XLogP of 23.96, 34 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane is sourced from PubChem (CID 157065992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).