[8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride

C166H160ClF26N7O28P2S4 — CID 158880079

IUPAC[8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride
SMILESC.C.C.C.C.C.C.CCC(=O)N1CCN(C(=O)CCCN2c3cc4c(cc3C(C)CC2(C)C)C2(OC(=O)c3ccccc32)c2cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c2O4)CC1.CCC(=O)N1CCN(C(=O)c2ccccc2-c2c3cc(F)c(=O)c(F)c-3oc3c(F)c(OS(=O)(=O)C(F)(F)F)c(F)cc23)CC1.Cc1c(F)cc2c(c1F)Oc1c(cc(F)c(OS(=O)(=O)C(F)(F)F)c1F)C21OC(=O)c2cc(C(=O)N3CCC(CCCCP(c4ccccc4)c4ccccc4)CC3)ccc21.Cc1cc(C(=O)N2CCC(CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC2)ccc1-c1c2cc(F)c(=O)c(F)c-2oc2c(F)c(OS(=O)(=O)C(F)(F)F)c(F)cc12.[Cl-]
InChIInChI=1S/C49H40F7NO6PS.C44H35F7NO7PS.C38H38F5N3O8S.C28H19F7N2O7S.7CH4.ClH/c1-30-27-32(20-21-36(30)41-37-28-39(50)44(58)42(52)45(37)62-46-38(41)29-40(51)47(43(46)53)63-65(60,61)49(54,55)56)48(59)57-24-22-31(23-25-57)13-11-12-26-64(33-14-5-2-6-15-33,34-16-7-3-8-17-34)35-18-9-4-10-19-35;1-25-34(45)23-32-38(36(25)47)57-39-33(24-35(46)40(37(39)48)59-61(55,56)44(49,50)51)43(32)31-16-15-27(22-30(31)42(54)58-43)41(53)52-19-17-26(18-20-52)10-8-9-21-60(28-11-4-2-5-12-28)29-13-6-3-7-14-29;1-5-30(47)44-13-15-45(16-14-44)31(48)11-8-12-46-28-19-29-25(17-23(28)21(2)20-36(46,3)4)37(24-10-7-6-9-22(24)35(49)53-37)26-18-27(39)34(32(40)33(26)52-29)54-55(50,51)38(41,42)43;1-2-19(38)36-7-9-37(10-8-36)27(40)14-6-4-3-5-13(14)20-15-11-17(29)23(39)21(31)24(15)43-25-16(20)12-18(30)26(22(25)32)44-45(41,42)28(33,34)35;;;;;;;;/h2-10,14-21,27-29,31H,11-13,22-26H2,1H3;2-7,11-16,22-24,26H,8-10,17-21H2,1H3;6-7,9-10,17-19,21H,5,8,11-16,20H2,1-4H3;3-6,11-12H,2,7-10H2,1H3;7*1H4;1H/q+1;;;;;;;;;;;/p-1
InChIKeyKIMURWBPBKFLPD-UHFFFAOYSA-M
MW3420.74 g/mol
LogP33.39
Rot. Bonds34

About [8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride

[8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride (PubChem CID 158880079) has the molecular formula C166H160ClF26N7O28P2S4 and a molecular weight of 3420.74 g/mol. Its IUPAC name is [8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride.

Molecular Properties

Compound Name[8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride
PubChem CID158880079
Molecular FormulaC166H160ClF26N7O28P2S4
Molecular Weight3420.74 g/mol
Exact Mass3417.89
IUPAC Name[8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride
SMILESC.C.C.C.C.C.C.CCC(=O)N1CCN(C(=O)CCCN2c3cc4c(cc3C(C)CC2(C)C)C2(OC(=O)c3ccccc32)c2cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c2O4)CC1.CCC(=O)N1CCN(C(=O)c2ccccc2-c2c3cc(F)c(=O)c(F)c-3oc3c(F)c(OS(=O)(=O)C(F)(F)F)c(F)cc23)CC1.Cc1c(F)cc2c(c1F)Oc1c(cc(F)c(OS(=O)(=O)C(F)(F)F)c1F)C21OC(=O)c2cc(C(=O)N3CCC(CCCCP(c4ccccc4)c4ccccc4)CC3)ccc21.Cc1cc(C(=O)N2CCC(CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC2)ccc1-c1c2cc(F)c(=O)c(F)c-2oc2c(F)c(OS(=O)(=O)C(F)(F)F)c(F)cc12.[Cl-]
InChIInChI=1S/C49H40F7NO6PS.C44H35F7NO7PS.C38H38F5N3O8S.C28H19F7N2O7S.7CH4.ClH/c1-30-27-32(20-21-36(30)41-37-28-39(50)44(58)42(52)45(37)62-46-38(41)29-40(51)47(43(46)53)63-65(60,61)49(54,55)56)48(59)57-24-22-31(23-25-57)13-11-12-26-64(33-14-5-2-6-15-33,34-16-7-3-8-17-34)35-18-9-4-10-19-35;1-25-34(45)23-32-38(36(25)47)57-39-33(24-35(46)40(37(39)48)59-61(55,56)44(49,50)51)43(32)31-16-15-27(22-30(31)42(54)58-43)41(53)52-19-17-26(18-20-52)10-8-9-21-60(28-11-4-2-5-12-28)29-13-6-3-7-14-29;1-5-30(47)44-13-15-45(16-14-44)31(48)11-8-12-46-28-19-29-25(17-23(28)21(2)20-36(46,3)4)37(24-10-7-6-9-22(24)35(49)53-37)26-18-27(39)34(32(40)33(26)52-29)54-55(50,51)38(41,42)43;1-2-19(38)36-7-9-37(10-8-36)27(40)14-6-4-3-5-13(14)20-15-11-17(29)23(39)21(31)24(15)43-25-16(20)12-18(30)26(22(25)32)44-45(41,42)28(33,34)35;;;;;;;;/h2-10,14-21,27-29,31H,11-13,22-26H2,1H3;2-7,11-16,22-24,26H,8-10,17-21H2,1H3;6-7,9-10,17-19,21H,5,8,11-16,20H2,1-4H3;3-6,11-12H,2,7-10H2,1H3;7*1H4;1H/q+1;;;;;;;;;;;/p-1
InChIKeyKIMURWBPBKFLPD-UHFFFAOYSA-M
XLogP33.39
TPSA430.06 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds34
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003420.74
LogP ≤ 533.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride with MolForge

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Related Compounds

[8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate
CID 159554659
bis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide
CID 161127030
3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoic acid
CID 118284468
(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate
CID 118284491
[5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate
CID 118284467
2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate
CID 158077327
tert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one
CID 159424040
4-[8,10-difluoro-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,4,6-tetrahydropyrido[3,2-b]phenoxazin-1-yl]butanoic acid
CID 144894722
CID 170528900
CID 170528900
ethyl 4-(8'-chloro-9'-hydroxy-2',2',4'-trimethylspiro[1H-2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl)butanoate
CID 129147759
3-[[di(propan-2-yl)amino]-[1-[7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carbonyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile
CID 88564517
2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536794

Frequently Asked Questions

What is the IUPAC name of [8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride?
The IUPAC name of [8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride (CID 158880079) is [8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride.
What is the SMILES notation for [8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride?
The canonical SMILES for [8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride is C.C.C.C.C.C.C.CCC(=O)N1CCN(C(=O)CCCN2c3cc4c(cc3C(C)CC2(C)C)C2(OC(=O)c3ccccc32)c2cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c2O4)CC1.CCC(=O)N1CCN(C(=O)c2ccccc2-c2c3cc(F)c(=O)c(F)c-3oc3c(F)c(OS(=O)(=O)C(F)(F)F)c(F)cc23)CC1.Cc1c(F)cc2c(c1F)Oc1c(cc(F)c(OS(=O)(=O)C(F)(F)F)c1F)C21OC(=O)c2cc(C(=O)N3CCC(CCCCP(c4ccccc4)c4ccccc4)CC3)ccc21.Cc1cc(C(=O)N2CCC(CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC2)ccc1-c1c2cc(F)c(=O)c(F)c-2oc2c(F)c(OS(=O)(=O)C(F)(F)F)c(F)cc12.[Cl-].
What is the InChIKey of [8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride?
The InChIKey is KIMURWBPBKFLPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H40F7NO6PS.C44H35F7NO7PS.C38H38F5N3O8S.C28H19F7N2O7S.7CH4.ClH/c1-30-27-32(20-21-36(30)41-37-28-39(50)44(58)42(52)45(37)62-46-38(41)29-40(51)47(43(46)53)63-65(60,61)49(54,55)56)48(59)57-24-22-31(23-25-57)13-11-12-26-64(33-14-5-2-6-15-33,34-16-7-3-8-17-34)35-18-9-4-10-19-35;1-25-34(45)23-32-38(36(25)47)57-39-33(24-35(46)40(37(39)48)59-61(55,56)44(49,50)51)43(32)31-16-15-27(22-30(31)42(54)58-43)41(53)52-19-17-26(18-20-52)10-8-9-21-60(28-11-4-2-5-12-28)29-13-6-3-7-14-29;1-5-30(47)44-13-15-45(16-14-44)31(48)11-8-12-46-28-19-29-25(17-23(28)21(2)20-36(46,3)4)37(24-10-7-6-9-22(24)35(49)53-37)26-18-27(39)34(32(40)33(26)52-29)54-55(50,51)38(41,42)43;1-2-19(38)36-7-9-37(10-8-36)27(40)14-6-4-3-5-13(14)20-15-11-17(29)23(39)21(31)24(15)43-25-16(20)12-18(30)26(22(25)32)44-45(41,42)28(33,34)35;;;;;;;;/h2-10,14-21,27-29,31H,11-13,22-26H2,1H3;2-7,11-16,22-24,26H,8-10,17-21H2,1H3;6-7,9-10,17-19,21H,5,8,11-16,20H2,1-4H3;3-6,11-12H,2,7-10H2,1H3;7*1H4;1H/q+1;;;;;;;;;;;/p-1.
What are the key properties of [8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride?
[8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride has a molecular weight of 3420.74 g/mol, XLogP of 33.39, 34 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride is sourced from PubChem (CID 158880079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).