(4aS,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(1R,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one

C148H148F6N26O24 — CID 159816277

IUPAC(4aS,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(1R,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)ccc1OC1CCOC[C@@H]12.CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@]1(C)CCOC[C@H]12.CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@]1(C)CCOC[C@H]12.CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(F)c3)ccc1OC1CCOC[C@@H]12.COc1cccc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCCC2O3)c1.COc1cncc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCCC2O3)c1.C[C@H]1OCCC2Oc3ccc(-c4cccnc4F)cc3[C@]3(N=C(N)N(C)C3=O)[C@@H]21
InChIInChI=1S/C22H21F2N3O4.C22H23N3O4.3C21H21FN4O3.C21H22N4O4.C20H19FN4O3/c1-27-19(28)22(26-21(27)25)15-10-13(12-3-2-4-14(9-12)30-20(23)24)5-6-17(15)31-18-7-8-29-11-16(18)22;1-25-20(26)22(24-21(25)23)16-11-14(13-4-3-5-15(10-13)27-2)6-7-18(16)29-19-8-9-28-12-17(19)22;2*1-20-7-9-28-11-16(20)21(18(27)26(2)19(23)25-21)14-10-12(5-6-15(14)29-20)13-4-3-8-24-17(13)22;1-11-17-16(7-9-28-11)29-15-6-5-12(13-4-3-8-24-18(13)22)10-14(15)21(17)19(27)26(2)20(23)25-21;1-25-19(26)21(24-20(25)22)15-8-12(13-7-14(27-2)10-23-9-13)3-4-17(15)29-18-5-6-28-11-16(18)21;1-25-18(26)20(24-19(25)22)14-7-11(12-6-13(21)9-23-8-12)2-3-16(14)28-17-4-5-27-10-15(17)20/h2-6,9-10,16,18,20H,7-8,11H2,1H3,(H2,25,26);3-7,10-11,17,19H,8-9,12H2,1-2H3,(H2,23,24);2*3-6,8,10,16H,7,9,11H2,1-2H3,(H2,23,25);3-6,8,10-11,16-17H,7,9H2,1-2H3,(H2,23,25);3-4,7-10,16,18H,5-6,11H2,1-2H3,(H2,22,24);2-3,6-9,15,17H,4-5,10H2,1H3,(H2,22,24)/t16-,18?,22-;17-,19?,22-;16-,20+,21+;16-,20-,21+;11-,16?,17-,21+;16-,18?,21-;15-,17?,20-/m0011100/s1
InChIKeyNLQSXWLJWADNHR-RDBLRMQLSA-N
MW2788.96 g/mol
LogP14.25
Rot. Bonds11

About (4aS,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(1R,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one

(4aS,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(1R,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (PubChem CID 159816277) has the molecular formula C148H148F6N26O24 and a molecular weight of 2788.96 g/mol. Its IUPAC name is (4aS,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(1R,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(4aS,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(1R,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
PubChem CID159816277
Molecular FormulaC148H148F6N26O24
Molecular Weight2788.96 g/mol
Exact Mass2787.11
IUPAC Name(4aS,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(1R,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)ccc1OC1CCOC[C@@H]12.CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@]1(C)CCOC[C@H]12.CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@]1(C)CCOC[C@H]12.CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(F)c3)ccc1OC1CCOC[C@@H]12.COc1cccc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCCC2O3)c1.COc1cncc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCCC2O3)c1.C[C@H]1OCCC2Oc3ccc(-c4cccnc4F)cc3[C@]3(N=C(N)N(C)C3=O)[C@@H]21
InChIInChI=1S/C22H21F2N3O4.C22H23N3O4.3C21H21FN4O3.C21H22N4O4.C20H19FN4O3/c1-27-19(28)22(26-21(27)25)15-10-13(12-3-2-4-14(9-12)30-20(23)24)5-6-17(15)31-18-7-8-29-11-16(18)22;1-25-20(26)22(24-21(25)23)16-11-14(13-4-3-5-15(10-13)27-2)6-7-18(16)29-19-8-9-28-12-17(19)22;2*1-20-7-9-28-11-16(20)21(18(27)26(2)19(23)25-21)14-10-12(5-6-15(14)29-20)13-4-3-8-24-17(13)22;1-11-17-16(7-9-28-11)29-15-6-5-12(13-4-3-8-24-18(13)22)10-14(15)21(17)19(27)26(2)20(23)25-21;1-25-19(26)21(24-20(25)22)15-8-12(13-7-14(27-2)10-23-9-13)3-4-17(15)29-18-5-6-28-11-16(18)21;1-25-18(26)20(24-19(25)22)14-7-11(12-6-13(21)9-23-8-12)2-3-16(14)28-17-4-5-27-10-15(17)20/h2-6,9-10,16,18,20H,7-8,11H2,1H3,(H2,25,26);3-7,10-11,17,19H,8-9,12H2,1-2H3,(H2,23,24);2*3-6,8,10,16H,7,9,11H2,1-2H3,(H2,23,25);3-6,8,10-11,16-17H,7,9H2,1-2H3,(H2,23,25);3-4,7-10,16,18H,5-6,11H2,1-2H3,(H2,22,24);2-3,6-9,15,17H,4-5,10H2,1H3,(H2,22,24)/t16-,18?,22-;17-,19?,22-;16-,20+,21+;16-,20-,21+;11-,16?,17-,21+;16-,18?,21-;15-,17?,20-/m0011100/s1
InChIKeyNLQSXWLJWADNHR-RDBLRMQLSA-N
XLogP14.25
TPSA632.19 Ų
H-Bond Donors7
H-Bond Acceptors43
Rotatable Bonds11
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002788.96
LogP ≤ 514.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze (4aS,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(1R,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(1R,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The IUPAC name of (4aS,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(1R,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (CID 159816277) is (4aS,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(1R,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one.
What is the SMILES notation for (4aS,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(1R,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The canonical SMILES for (4aS,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(1R,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one is CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)ccc1OC1CCOC[C@@H]12.CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@]1(C)CCOC[C@H]12.CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@]1(C)CCOC[C@H]12.CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(F)c3)ccc1OC1CCOC[C@@H]12.COc1cccc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCCC2O3)c1.COc1cncc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCCC2O3)c1.C[C@H]1OCCC2Oc3ccc(-c4cccnc4F)cc3[C@]3(N=C(N)N(C)C3=O)[C@@H]21.
What is the InChIKey of (4aS,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(1R,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The InChIKey is NLQSXWLJWADNHR-RDBLRMQLSA-N. The full InChI is InChI=1S/C22H21F2N3O4.C22H23N3O4.3C21H21FN4O3.C21H22N4O4.C20H19FN4O3/c1-27-19(28)22(26-21(27)25)15-10-13(12-3-2-4-14(9-12)30-20(23)24)5-6-17(15)31-18-7-8-29-11-16(18)22;1-25-20(26)22(24-21(25)23)16-11-14(13-4-3-5-15(10-13)27-2)6-7-18(16)29-19-8-9-28-12-17(19)22;2*1-20-7-9-28-11-16(20)21(18(27)26(2)19(23)25-21)14-10-12(5-6-15(14)29-20)13-4-3-8-24-17(13)22;1-11-17-16(7-9-28-11)29-15-6-5-12(13-4-3-8-24-18(13)22)10-14(15)21(17)19(27)26(2)20(23)25-21;1-25-19(26)21(24-20(25)22)15-8-12(13-7-14(27-2)10-23-9-13)3-4-17(15)29-18-5-6-28-11-16(18)21;1-25-18(26)20(24-19(25)22)14-7-11(12-6-13(21)9-23-8-12)2-3-16(14)28-17-4-5-27-10-15(17)20/h2-6,9-10,16,18,20H,7-8,11H2,1H3,(H2,25,26);3-7,10-11,17,19H,8-9,12H2,1-2H3,(H2,23,24);2*3-6,8,10,16H,7,9,11H2,1-2H3,(H2,23,25);3-6,8,10-11,16-17H,7,9H2,1-2H3,(H2,23,25);3-4,7-10,16,18H,5-6,11H2,1-2H3,(H2,22,24);2-3,6-9,15,17H,4-5,10H2,1H3,(H2,22,24)/t16-,18?,22-;17-,19?,22-;16-,20+,21+;16-,20-,21+;11-,16?,17-,21+;16-,18?,21-;15-,17?,20-/m0011100/s1.
What are the key properties of (4aS,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(1R,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
(4aS,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(1R,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one has a molecular weight of 2788.96 g/mol, XLogP of 14.25, 11 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(1R,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one;(10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one is sourced from PubChem (CID 159816277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).