2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3,3'-dimethylspiro[2,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chlorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(2-fluoro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one

C151H150Cl4F6N26O21 — CID 158449663

IUPAC2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3,3'-dimethylspiro[2,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chlorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(2-fluoro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1OC1CC(C)(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1OC1CC(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1OC1CC(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cccnc3F)ccc1OC1CC(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncc(C(F)(F)F)c3)ccc1OC1CC(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1OC1CC(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncnc3)ccc1OC1CC(O)CCC12
InChIInChI=1S/C23H23ClFN3O3.C22H21ClFN3O3.C22H22ClN3O3.C22H21F3N4O3.C21H21ClN4O3.C21H21FN4O3.C20H21N5O3/c1-22(30)6-5-16-19(11-22)31-18-4-3-12(13-7-14(24)10-15(25)8-13)9-17(18)23(16)20(29)28(2)21(26)27-23;1-27-20(29)22(26-21(27)25)16-4-3-15(28)10-19(16)30-18-5-2-11(8-17(18)22)12-6-13(23)9-14(24)7-12;1-26-20(28)22(25-21(26)24)16-7-6-15(27)11-19(16)29-18-8-5-13(10-17(18)22)12-3-2-4-14(23)9-12;1-29-19(31)21(28-20(29)26)15-4-3-14(30)8-18(15)32-17-5-2-11(7-16(17)21)12-6-13(10-27-9-12)22(23,24)25;1-26-19(28)21(25-20(26)23)15-4-3-14(27)8-18(15)29-17-5-2-11(7-16(17)21)12-6-13(22)10-24-9-12;1-26-19(28)21(25-20(26)23)14-6-5-12(27)10-17(14)29-16-7-4-11(9-15(16)21)13-3-2-8-24-18(13)22;1-25-18(27)20(24-19(25)21)14-4-3-13(26)7-17(14)28-16-5-2-11(6-15(16)20)12-8-22-10-23-9-12/h3-4,7-10,16,19,30H,5-6,11H2,1-2H3,(H2,26,27);2,5-9,15-16,19,28H,3-4,10H2,1H3,(H2,25,26);2-5,8-10,15-16,19,27H,6-7,11H2,1H3,(H2,24,25);2,5-7,9-10,14-15,18,30H,3-4,8H2,1H3,(H2,26,28);2,5-7,9-10,14-15,18,27H,3-4,8H2,1H3,(H2,23,25);2-4,7-9,12,14,17,27H,5-6,10H2,1H3,(H2,23,25);2,5-6,8-10,13-14,17,26H,3-4,7H2,1H3,(H2,21,24)
InChIKeyHDVBLFPHGVSHDA-UHFFFAOYSA-N
MW2920.82 g/mol
LogP17.22
Rot. Bonds7

About 2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3,3'-dimethylspiro[2,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chlorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(2-fluoro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one

2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3,3'-dimethylspiro[2,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chlorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(2-fluoro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one (PubChem CID 158449663) has the molecular formula C151H150Cl4F6N26O21 and a molecular weight of 2920.82 g/mol. Its IUPAC name is 2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3,3'-dimethylspiro[2,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chlorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(2-fluoro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one.

Molecular Properties

Compound Name2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3,3'-dimethylspiro[2,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chlorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(2-fluoro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one
PubChem CID158449663
Molecular FormulaC151H150Cl4F6N26O21
Molecular Weight2920.82 g/mol
Exact Mass2917.01
IUPAC Name2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3,3'-dimethylspiro[2,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chlorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(2-fluoro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1OC1CC(C)(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1OC1CC(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1OC1CC(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cccnc3F)ccc1OC1CC(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncc(C(F)(F)F)c3)ccc1OC1CC(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1OC1CC(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncnc3)ccc1OC1CC(O)CCC12
InChIInChI=1S/C23H23ClFN3O3.C22H21ClFN3O3.C22H22ClN3O3.C22H21F3N4O3.C21H21ClN4O3.C21H21FN4O3.C20H21N5O3/c1-22(30)6-5-16-19(11-22)31-18-4-3-12(13-7-14(24)10-15(25)8-13)9-17(18)23(16)20(29)28(2)21(26)27-23;1-27-20(29)22(26-21(27)25)16-4-3-15(28)10-19(16)30-18-5-2-11(8-17(18)22)12-6-13(23)9-14(24)7-12;1-26-20(28)22(25-21(26)24)16-7-6-15(27)11-19(16)29-18-8-5-13(10-17(18)22)12-3-2-4-14(23)9-12;1-29-19(31)21(28-20(29)26)15-4-3-14(30)8-18(15)32-17-5-2-11(7-16(17)21)12-6-13(10-27-9-12)22(23,24)25;1-26-19(28)21(25-20(26)23)15-4-3-14(27)8-18(15)29-17-5-2-11(7-16(17)21)12-6-13(22)10-24-9-12;1-26-19(28)21(25-20(26)23)14-6-5-12(27)10-17(14)29-16-7-4-11(9-15(16)21)13-3-2-8-24-18(13)22;1-25-18(27)20(24-19(25)21)14-4-3-13(26)7-17(14)28-16-5-2-11(6-15(16)20)12-8-22-10-23-9-12/h3-4,7-10,16,19,30H,5-6,11H2,1-2H3,(H2,26,27);2,5-9,15-16,19,28H,3-4,10H2,1H3,(H2,25,26);2-5,8-10,15-16,19,27H,6-7,11H2,1H3,(H2,24,25);2,5-7,9-10,14-15,18,30H,3-4,8H2,1H3,(H2,26,28);2,5-7,9-10,14-15,18,27H,3-4,8H2,1H3,(H2,23,25);2-4,7-9,12,14,17,27H,5-6,10H2,1H3,(H2,23,25);2,5-6,8-10,13-14,17,26H,3-4,7H2,1H3,(H2,21,24)
InChIKeyHDVBLFPHGVSHDA-UHFFFAOYSA-N
XLogP17.22
TPSA681.50 Ų
H-Bond Donors14
H-Bond Acceptors40
Rotatable Bonds7
Heavy Atoms208
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002920.82
LogP ≤ 517.22
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3,3'-dimethylspiro[2,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chlorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(2-fluoro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3,3'-dimethylspiro[2,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chlorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(2-fluoro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one?
The IUPAC name of 2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3,3'-dimethylspiro[2,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chlorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(2-fluoro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one (CID 158449663) is 2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3,3'-dimethylspiro[2,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chlorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(2-fluoro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one.
What is the SMILES notation for 2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3,3'-dimethylspiro[2,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chlorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(2-fluoro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one?
The canonical SMILES for 2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3,3'-dimethylspiro[2,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chlorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(2-fluoro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one is CN1C(=O)C2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1OC1CC(C)(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1OC1CC(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1OC1CC(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cccnc3F)ccc1OC1CC(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncc(C(F)(F)F)c3)ccc1OC1CC(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1OC1CC(O)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncnc3)ccc1OC1CC(O)CCC12.
What is the InChIKey of 2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3,3'-dimethylspiro[2,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chlorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(2-fluoro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one?
The InChIKey is HDVBLFPHGVSHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O3.C22H21ClFN3O3.C22H22ClN3O3.C22H21F3N4O3.C21H21ClN4O3.C21H21FN4O3.C20H21N5O3/c1-22(30)6-5-16-19(11-22)31-18-4-3-12(13-7-14(24)10-15(25)8-13)9-17(18)23(16)20(29)28(2)21(26)27-23;1-27-20(29)22(26-21(27)25)16-4-3-15(28)10-19(16)30-18-5-2-11(8-17(18)22)12-6-13(23)9-14(24)7-12;1-26-20(28)22(25-21(26)24)16-7-6-15(27)11-19(16)29-18-8-5-13(10-17(18)22)12-3-2-4-14(23)9-12;1-29-19(31)21(28-20(29)26)15-4-3-14(30)8-18(15)32-17-5-2-11(7-16(17)21)12-6-13(10-27-9-12)22(23,24)25;1-26-19(28)21(25-20(26)23)15-4-3-14(27)8-18(15)29-17-5-2-11(7-16(17)21)12-6-13(22)10-24-9-12;1-26-19(28)21(25-20(26)23)14-6-5-12(27)10-17(14)29-16-7-4-11(9-15(16)21)13-3-2-8-24-18(13)22;1-25-18(27)20(24-19(25)21)14-4-3-13(26)7-17(14)28-16-5-2-11(6-15(16)20)12-8-22-10-23-9-12/h3-4,7-10,16,19,30H,5-6,11H2,1-2H3,(H2,26,27);2,5-9,15-16,19,28H,3-4,10H2,1H3,(H2,25,26);2-5,8-10,15-16,19,27H,6-7,11H2,1H3,(H2,24,25);2,5-7,9-10,14-15,18,30H,3-4,8H2,1H3,(H2,26,28);2,5-7,9-10,14-15,18,27H,3-4,8H2,1H3,(H2,23,25);2-4,7-9,12,14,17,27H,5-6,10H2,1H3,(H2,23,25);2,5-6,8-10,13-14,17,26H,3-4,7H2,1H3,(H2,21,24).
What are the key properties of 2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3,3'-dimethylspiro[2,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chlorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(2-fluoro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one?
2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3,3'-dimethylspiro[2,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chlorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(2-fluoro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one has a molecular weight of 2920.82 g/mol, XLogP of 17.22, 7 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3,3'-dimethylspiro[2,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(3-chlorophenyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-7-(2-fluoro-3-pyridinyl)-3-hydroxy-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-3-hydroxy-3'-methyl-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one is sourced from PubChem (CID 158449663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).