5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one

C234H222Cl2F9N19O34Si — CID 176547267

IUPAC5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC1(F)CN(c2ccc3c(c2)Oc2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccc(C(=O)CCCOCCOCCCCCCCl)cc32)C1.CC1(F)CN(c2ccc3c(c2)Oc2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccc(C(C)(C)C)cc32)C1.CC1(F)CN(c2ccc3c(c2)Oc2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccccc32)C1.C[Si]1(C)c2cc(N3CCC3)ccc2C2(OC(=O)c3ccccc32)c2ccc(N3CCC3)cc21.Cc1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.Nc1nc(OCc2ccc(CCC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(N5CCC5)cc4Oc4cc(N5CCC5)ccc43)cc2)c2[nH]cnc2n1.O=C(CCCOCCOCCCCCCCl)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C41H35N7O5.C39H42ClF3N2O6.C38H43ClN2O6.C31H29F3N2O3.C28H28N2O2Si.C27H21F3N2O3.C27H24N2O3.3CO2/c42-40-45-37-36(43-23-44-37)38(46-40)51-22-25-5-3-24(4-6-25)7-14-33(49)26-8-11-29-32(19-26)41(53-39(29)50)30-12-9-27(47-15-1-16-47)20-34(30)52-35-21-28(10-13-31(35)41)48-17-2-18-48;1-37(41)22-44(23-37)27-9-12-30-34(20-27)50-35-21-28(45-24-38(42,43)25-45)10-13-31(35)39(30)32-19-26(8-11-29(32)36(47)51-39)33(46)7-6-16-49-18-17-48-15-5-3-2-4-14-40;39-15-3-1-2-4-20-44-22-23-45-21-5-8-34(42)27-9-12-30-33(24-27)38(47-37(30)43)31-13-10-28(40-16-6-17-40)25-35(31)46-36-26-29(11-14-32(36)38)41-18-7-19-41;1-28(2,3)18-5-8-21-24(11-18)31(39-27(21)37)22-9-6-19(35-14-29(4,32)15-35)12-25(22)38-26-13-20(7-10-23(26)31)36-16-30(33,34)17-36;1-33(2)25-17-19(29-13-5-14-29)9-11-23(25)28(22-8-4-3-7-21(22)27(31)32-28)24-12-10-20(18-26(24)33)30-15-6-16-30;1-25(28)12-31(13-25)16-6-8-20-22(10-16)34-23-11-17(32-14-26(29,30)15-32)7-9-21(23)27(20)19-5-3-2-4-18(19)24(33)35-27;1-17-4-7-20-23(14-17)27(32-26(20)30)21-8-5-18(28-10-2-11-28)15-24(21)31-25-16-19(6-9-22(25)27)29-12-3-13-29;3*2-1-3/h3-6,8-13,19-21,23H,1-2,7,14-18,22H2,(H3,42,43,44,45,46);8-13,19-21H,2-7,14-18,22-25H2,1H3;9-14,24-26H,1-8,15-23H2;5-13H,14-17H2,1-4H3;3-4,7-12,17-18H,5-6,13-16H2,1-2H3;2-11H,12-15H2,1H3;4-9,14-16H,2-3,10-13H2,1H3;;;
InChIKeyWAJSUXQFVRQJER-UHFFFAOYSA-N
MW4114.42 g/mol
LogP40.59
Rot. Bonds49

About 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one

5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 176547267) has the molecular formula C234H222Cl2F9N19O34Si and a molecular weight of 4114.42 g/mol. Its IUPAC name is 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID176547267
Molecular FormulaC234H222Cl2F9N19O34Si
Molecular Weight4114.42 g/mol
Exact Mass4110.52
IUPAC Name5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC1(F)CN(c2ccc3c(c2)Oc2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccc(C(=O)CCCOCCOCCCCCCCl)cc32)C1.CC1(F)CN(c2ccc3c(c2)Oc2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccc(C(C)(C)C)cc32)C1.CC1(F)CN(c2ccc3c(c2)Oc2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccccc32)C1.C[Si]1(C)c2cc(N3CCC3)ccc2C2(OC(=O)c3ccccc32)c2ccc(N3CCC3)cc21.Cc1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.Nc1nc(OCc2ccc(CCC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(N5CCC5)cc4Oc4cc(N5CCC5)ccc43)cc2)c2[nH]cnc2n1.O=C(CCCOCCOCCCCCCCl)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C41H35N7O5.C39H42ClF3N2O6.C38H43ClN2O6.C31H29F3N2O3.C28H28N2O2Si.C27H21F3N2O3.C27H24N2O3.3CO2/c42-40-45-37-36(43-23-44-37)38(46-40)51-22-25-5-3-24(4-6-25)7-14-33(49)26-8-11-29-32(19-26)41(53-39(29)50)30-12-9-27(47-15-1-16-47)20-34(30)52-35-21-28(10-13-31(35)41)48-17-2-18-48;1-37(41)22-44(23-37)27-9-12-30-34(20-27)50-35-21-28(45-24-38(42,43)25-45)10-13-31(35)39(30)32-19-26(8-11-29(32)36(47)51-39)33(46)7-6-16-49-18-17-48-15-5-3-2-4-14-40;39-15-3-1-2-4-20-44-22-23-45-21-5-8-34(42)27-9-12-30-33(24-27)38(47-37(30)43)31-13-10-28(40-16-6-17-40)25-35(31)46-36-26-29(11-14-32(36)38)41-18-7-19-41;1-28(2,3)18-5-8-21-24(11-18)31(39-27(21)37)22-9-6-19(35-14-29(4,32)15-35)12-25(22)38-26-13-20(7-10-23(26)31)36-16-30(33,34)17-36;1-33(2)25-17-19(29-13-5-14-29)9-11-23(25)28(22-8-4-3-7-21(22)27(31)32-28)24-12-10-20(18-26(24)33)30-15-6-16-30;1-25(28)12-31(13-25)16-6-8-20-22(10-16)34-23-11-17(32-14-26(29,30)15-32)7-9-21(23)27(20)19-5-3-2-4-18(19)24(33)35-27;1-17-4-7-20-23(14-17)27(32-26(20)30)21-8-5-18(28-10-2-11-28)15-24(21)31-25-16-19(6-9-22(25)27)29-12-3-13-29;3*2-1-3/h3-6,8-13,19-21,23H,1-2,7,14-18,22H2,(H3,42,43,44,45,46);8-13,19-21H,2-7,14-18,22-25H2,1H3;9-14,24-26H,1-8,15-23H2;5-13H,14-17H2,1-4H3;3-4,7-12,17-18H,5-6,13-16H2,1-2H3;2-11H,12-15H2,1H3;4-9,14-16H,2-3,10-13H2,1H3;;;
InChIKeyWAJSUXQFVRQJER-UHFFFAOYSA-N
XLogP40.59
TPSA565.10 Ų
H-Bond Donors2
H-Bond Acceptors52
Rotatable Bonds49
Heavy Atoms299
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004114.42
LogP ≤ 540.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1052

Analyze 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 176547267) is 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one is CC1(F)CN(c2ccc3c(c2)Oc2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccc(C(=O)CCCOCCOCCCCCCCl)cc32)C1.CC1(F)CN(c2ccc3c(c2)Oc2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccc(C(C)(C)C)cc32)C1.CC1(F)CN(c2ccc3c(c2)Oc2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccccc32)C1.C[Si]1(C)c2cc(N3CCC3)ccc2C2(OC(=O)c3ccccc32)c2ccc(N3CCC3)cc21.Cc1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.Nc1nc(OCc2ccc(CCC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(N5CCC5)cc4Oc4cc(N5CCC5)ccc43)cc2)c2[nH]cnc2n1.O=C(CCCOCCOCCCCCCCl)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is WAJSUXQFVRQJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N7O5.C39H42ClF3N2O6.C38H43ClN2O6.C31H29F3N2O3.C28H28N2O2Si.C27H21F3N2O3.C27H24N2O3.3CO2/c42-40-45-37-36(43-23-44-37)38(46-40)51-22-25-5-3-24(4-6-25)7-14-33(49)26-8-11-29-32(19-26)41(53-39(29)50)30-12-9-27(47-15-1-16-47)20-34(30)52-35-21-28(10-13-31(35)41)48-17-2-18-48;1-37(41)22-44(23-37)27-9-12-30-34(20-27)50-35-21-28(45-24-38(42,43)25-45)10-13-31(35)39(30)32-19-26(8-11-29(32)36(47)51-39)33(46)7-6-16-49-18-17-48-15-5-3-2-4-14-40;39-15-3-1-2-4-20-44-22-23-45-21-5-8-34(42)27-9-12-30-33(24-27)38(47-37(30)43)31-13-10-28(40-16-6-17-40)25-35(31)46-36-26-29(11-14-32(36)38)41-18-7-19-41;1-28(2,3)18-5-8-21-24(11-18)31(39-27(21)37)22-9-6-19(35-14-29(4,32)15-35)12-25(22)38-26-13-20(7-10-23(26)31)36-16-30(33,34)17-36;1-33(2)25-17-19(29-13-5-14-29)9-11-23(25)28(22-8-4-3-7-21(22)27(31)32-28)24-12-10-20(18-26(24)33)30-15-6-16-30;1-25(28)12-31(13-25)16-6-8-20-22(10-16)34-23-11-17(32-14-26(29,30)15-32)7-9-21(23)27(20)19-5-3-2-4-18(19)24(33)35-27;1-17-4-7-20-23(14-17)27(32-26(20)30)21-8-5-18(28-10-2-11-28)15-24(21)31-25-16-19(6-9-22(25)27)29-12-3-13-29;3*2-1-3/h3-6,8-13,19-21,23H,1-2,7,14-18,22H2,(H3,42,43,44,45,46);8-13,19-21H,2-7,14-18,22-25H2,1H3;9-14,24-26H,1-8,15-23H2;5-13H,14-17H2,1-4H3;3-4,7-12,17-18H,5-6,13-16H2,1-2H3;2-11H,12-15H2,1H3;4-9,14-16H,2-3,10-13H2,1H3;;;.
What are the key properties of 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 4114.42 g/mol, XLogP of 40.59, 49 rotatable bonds, 2 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 176547267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).