(10R,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-fluoro-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-3'-methyl-7-pyrimidin-5-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-3-fluoro-7-(5-fluoro-3-pyridinyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one

C146H135Cl3F14N28O15 — CID 162191411

IUPAC(10R,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-fluoro-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-3'-methyl-7-pyrimidin-5-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-3-fluoro-7-(5-fluoro-3-pyridinyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1OC1CCC(F)(F)CC12.CN1C(=O)C2(N=C1N)c1cc(-c3cccnc3F)ccc1OC1CCC(F)(F)CC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1OC1CC(F)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1OC1CCC(F)(F)CC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncc(F)c3)ccc1OC1CC(F)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncnc3)ccc1OC1CCC(F)(F)CC12.CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1OC1CCOC[C@@H]12
InChIInChI=1S/C22H19ClF3N3O2.C21H19ClF2N4O2.C21H20ClFN4O2.C21H19F3N4O2.C21H20F2N4O2.C20H19F2N5O2.C20H19FN4O3/c1-29-19(30)22(28-20(29)27)15-8-11(12-6-13(23)9-14(24)7-12)2-3-17(15)31-18-4-5-21(25,26)10-16(18)22;1-28-18(29)21(27-19(28)25)14-7-11(12-6-13(22)10-26-9-12)2-3-16(14)30-17-4-5-20(23,24)8-15(17)21;1-27-19(28)21(26-20(27)24)15-4-3-14(23)8-18(15)29-17-5-2-11(7-16(17)21)12-6-13(22)10-25-9-12;1-28-18(29)21(27-19(28)25)13-9-11(12-3-2-8-26-17(12)22)4-5-15(13)30-16-6-7-20(23,24)10-14(16)21;1-27-19(28)21(26-20(27)24)15-4-3-13(22)8-18(15)29-17-5-2-11(7-16(17)21)12-6-14(23)10-25-9-12;1-27-17(28)20(26-18(27)23)13-6-11(12-8-24-10-25-9-12)2-3-15(13)29-16-4-5-19(21,22)7-14(16)20;1-25-18(26)20(24-19(25)22)13-9-11(12-3-2-7-23-17(12)21)4-5-15(13)28-16-6-8-27-10-14(16)20/h2-3,6-9,16,18H,4-5,10H2,1H3,(H2,27,28);2-3,6-7,9-10,15,17H,4-5,8H2,1H3,(H2,25,27);2,5-7,9-10,14-15,18H,3-4,8H2,1H3,(H2,24,26);2-5,8-9,14,16H,6-7,10H2,1H3,(H2,25,27);2,5-7,9-10,13,15,18H,3-4,8H2,1H3,(H2,24,26);2-3,6,8-10,14,16H,4-5,7H2,1H3,(H2,23,26);2-5,7,9,14,16H,6,8,10H2,1H3,(H2,22,24)/t;;;;;;14-,16?,20-/m......0/s1
InChIKeyZQISHPCPLYLVJI-BHJKQMATSA-N
MW2894.20 g/mol
LogP21.01
Rot. Bonds7

About (10R,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-fluoro-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-3'-methyl-7-pyrimidin-5-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-3-fluoro-7-(5-fluoro-3-pyridinyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one

(10R,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-fluoro-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-3'-methyl-7-pyrimidin-5-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-3-fluoro-7-(5-fluoro-3-pyridinyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one (PubChem CID 162191411) has the molecular formula C146H135Cl3F14N28O15 and a molecular weight of 2894.20 g/mol. Its IUPAC name is (10R,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-fluoro-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-3'-methyl-7-pyrimidin-5-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-3-fluoro-7-(5-fluoro-3-pyridinyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(10R,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-fluoro-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-3'-methyl-7-pyrimidin-5-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-3-fluoro-7-(5-fluoro-3-pyridinyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one
PubChem CID162191411
Molecular FormulaC146H135Cl3F14N28O15
Molecular Weight2894.20 g/mol
Exact Mass2890.95
IUPAC Name(10R,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-fluoro-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-3'-methyl-7-pyrimidin-5-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-3-fluoro-7-(5-fluoro-3-pyridinyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1OC1CCC(F)(F)CC12.CN1C(=O)C2(N=C1N)c1cc(-c3cccnc3F)ccc1OC1CCC(F)(F)CC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1OC1CC(F)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1OC1CCC(F)(F)CC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncc(F)c3)ccc1OC1CC(F)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncnc3)ccc1OC1CCC(F)(F)CC12.CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1OC1CCOC[C@@H]12
InChIInChI=1S/C22H19ClF3N3O2.C21H19ClF2N4O2.C21H20ClFN4O2.C21H19F3N4O2.C21H20F2N4O2.C20H19F2N5O2.C20H19FN4O3/c1-29-19(30)22(28-20(29)27)15-8-11(12-6-13(23)9-14(24)7-12)2-3-17(15)31-18-4-5-21(25,26)10-16(18)22;1-28-18(29)21(27-19(28)25)14-7-11(12-6-13(22)10-26-9-12)2-3-16(14)30-17-4-5-20(23,24)8-15(17)21;1-27-19(28)21(26-20(27)24)15-4-3-14(23)8-18(15)29-17-5-2-11(7-16(17)21)12-6-13(22)10-25-9-12;1-28-18(29)21(27-19(28)25)13-9-11(12-3-2-8-26-17(12)22)4-5-15(13)30-16-6-7-20(23,24)10-14(16)21;1-27-19(28)21(26-20(27)24)15-4-3-13(22)8-18(15)29-17-5-2-11(7-16(17)21)12-6-14(23)10-25-9-12;1-27-17(28)20(26-18(27)23)13-6-11(12-8-24-10-25-9-12)2-3-15(13)29-16-4-5-19(21,22)7-14(16)20;1-25-18(26)20(24-19(25)22)13-9-11(12-3-2-7-23-17(12)21)4-5-15(13)28-16-6-8-27-10-14(16)20/h2-3,6-9,16,18H,4-5,10H2,1H3,(H2,27,28);2-3,6-7,9-10,15,17H,4-5,8H2,1H3,(H2,25,27);2,5-7,9-10,14-15,18H,3-4,8H2,1H3,(H2,24,26);2-5,8-9,14,16H,6-7,10H2,1H3,(H2,25,27);2,5-7,9-10,13,15,18H,3-4,8H2,1H3,(H2,24,26);2-3,6,8-10,14,16H,4-5,7H2,1H3,(H2,23,26);2-5,7,9,14,16H,6,8,10H2,1H3,(H2,22,24)/t;;;;;;14-,16?,20-/m......0/s1
InChIKeyZQISHPCPLYLVJI-BHJKQMATSA-N
XLogP21.01
TPSA574.90 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds7
Heavy Atoms206
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002894.20
LogP ≤ 521.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze (10R,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-fluoro-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-3'-methyl-7-pyrimidin-5-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-3-fluoro-7-(5-fluoro-3-pyridinyl)-3'-methylspiro[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 (10R,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-fluoro-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-3'-methyl-7-pyrimidin-5-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-3-fluoro-7-(5-fluoro-3-pyridinyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one?
The IUPAC name of (10R,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-fluoro-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-3'-methyl-7-pyrimidin-5-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-3-fluoro-7-(5-fluoro-3-pyridinyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one (CID 162191411) is (10R,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-fluoro-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-3'-methyl-7-pyrimidin-5-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-3-fluoro-7-(5-fluoro-3-pyridinyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one.
What is the SMILES notation for (10R,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-fluoro-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-3'-methyl-7-pyrimidin-5-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-3-fluoro-7-(5-fluoro-3-pyridinyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one?
The canonical SMILES for (10R,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-fluoro-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-3'-methyl-7-pyrimidin-5-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-3-fluoro-7-(5-fluoro-3-pyridinyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one is CN1C(=O)C2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1OC1CCC(F)(F)CC12.CN1C(=O)C2(N=C1N)c1cc(-c3cccnc3F)ccc1OC1CCC(F)(F)CC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1OC1CC(F)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1OC1CCC(F)(F)CC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncc(F)c3)ccc1OC1CC(F)CCC12.CN1C(=O)C2(N=C1N)c1cc(-c3cncnc3)ccc1OC1CCC(F)(F)CC12.CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1OC1CCOC[C@@H]12.
What is the InChIKey of (10R,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-fluoro-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-3'-methyl-7-pyrimidin-5-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-3-fluoro-7-(5-fluoro-3-pyridinyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one?
The InChIKey is ZQISHPCPLYLVJI-BHJKQMATSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2.C21H19ClF2N4O2.C21H20ClFN4O2.C21H19F3N4O2.C21H20F2N4O2.C20H19F2N5O2.C20H19FN4O3/c1-29-19(30)22(28-20(29)27)15-8-11(12-6-13(23)9-14(24)7-12)2-3-17(15)31-18-4-5-21(25,26)10-16(18)22;1-28-18(29)21(27-19(28)25)14-7-11(12-6-13(22)10-26-9-12)2-3-16(14)30-17-4-5-20(23,24)8-15(17)21;1-27-19(28)21(26-20(27)24)15-4-3-14(23)8-18(15)29-17-5-2-11(7-16(17)21)12-6-13(22)10-25-9-12;1-28-18(29)21(27-19(28)25)13-9-11(12-3-2-8-26-17(12)22)4-5-15(13)30-16-6-7-20(23,24)10-14(16)21;1-27-19(28)21(26-20(27)24)15-4-3-13(22)8-18(15)29-17-5-2-11(7-16(17)21)12-6-14(23)10-25-9-12;1-27-17(28)20(26-18(27)23)13-6-11(12-8-24-10-25-9-12)2-3-15(13)29-16-4-5-19(21,22)7-14(16)20;1-25-18(26)20(24-19(25)22)13-9-11(12-3-2-7-23-17(12)21)4-5-15(13)28-16-6-8-27-10-14(16)20/h2-3,6-9,16,18H,4-5,10H2,1H3,(H2,27,28);2-3,6-7,9-10,15,17H,4-5,8H2,1H3,(H2,25,27);2,5-7,9-10,14-15,18H,3-4,8H2,1H3,(H2,24,26);2-5,8-9,14,16H,6-7,10H2,1H3,(H2,25,27);2,5-7,9-10,13,15,18H,3-4,8H2,1H3,(H2,24,26);2-3,6,8-10,14,16H,4-5,7H2,1H3,(H2,23,26);2-5,7,9,14,16H,6,8,10H2,1H3,(H2,22,24)/t;;;;;;14-,16?,20-/m......0/s1.
What are the key properties of (10R,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-fluoro-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-3'-methyl-7-pyrimidin-5-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-3-fluoro-7-(5-fluoro-3-pyridinyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one?
(10R,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-fluoro-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-3'-methyl-7-pyrimidin-5-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-3-fluoro-7-(5-fluoro-3-pyridinyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one has a molecular weight of 2894.20 g/mol, XLogP of 21.01, 7 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;2'-amino-7-(3-chloro-5-fluorophenyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-2,2-difluoro-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-7-(5-chloro-3-pyridinyl)-3-fluoro-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-2,2-difluoro-3'-methyl-7-pyrimidin-5-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one;2'-amino-3-fluoro-7-(5-fluoro-3-pyridinyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one is sourced from PubChem (CID 162191411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).