(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

C139H129F12N29O29S3 — CID 157497476

IUPAC(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESC[C@@H]1CN2c3ccc(-c4nc(-c5ncco5)co4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(-c4ncc(-c5ncc[nH]5)[nH]4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(-c4ncc(-c5nccs5)s4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1O[C@H](C(F)(F)F)CN2c3c(F)cc(C(=O)CCC4=NC=CC4)cc3CC3(C(=O)NCNC3=O)[C@@H]12.C[C@@H]1O[C@H](C(F)(F)F)CN2c3c(F)cc(C(=O)CCc4ncco4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12.C[C@@H]1O[C@H](C(F)(F)F)CN2c3c(F)cc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12
InChIInChI=1S/C24H24F4N4O4.C23H20F4N4O6.C23H20F4N4O5S.C23H23N7O4.C23H21N5O6.C23H21N5O4S2/c1-12-20-23(21(34)30-11-31-22(23)35)9-14-7-13(17(33)5-4-15-3-2-6-29-15)8-16(25)19(14)32(20)10-18(36-12)24(26,27)28;1-10-18-22(19(33)29-21(35)30-20(22)34)8-12-6-11(14(32)2-3-16-28-4-5-36-16)7-13(24)17(12)31(18)9-15(37-10)23(25,26)27;1-10-18-22(19(33)29-21(35)30-20(22)34)8-12-6-11(14(32)2-3-16-28-4-5-37-16)7-13(24)17(12)31(18)9-15(36-10)23(25,26)27;1-11-10-30-16-4-3-13(18-26-9-15(27-18)19-24-5-6-25-19)7-14(16)8-23(17(30)12(2)34-11)20(31)28-22(33)29-21(23)32;1-11-9-28-16-4-3-13(18-25-15(10-33-18)19-24-5-6-32-19)7-14(16)8-23(17(28)12(2)34-11)20(29)26-22(31)27-21(23)30;1-11-10-28-15-4-3-13(18-25-9-16(34-18)19-24-5-6-33-19)7-14(15)8-23(17(28)12(2)32-11)20(29)26-22(31)27-21(23)30/h2,6-8,12,18,20H,3-5,9-11H2,1H3,(H,30,34)(H,31,35);2*4-7,10,15,18H,2-3,8-9H2,1H3,(H2,29,30,33,34,35);3-7,9,11-12,17H,8,10H2,1-2H3,(H,24,25)(H,26,27)(H2,28,29,31,32,33);3-7,10-12,17H,8-9H2,1-2H3,(H2,26,27,29,30,31);3-7,9,11-12,17H,8,10H2,1-2H3,(H2,26,27,29,30,31)/t12-,18-,20+;2*10-,15-,18+;3*11-,12+,17-/m000111/s1
InChIKeyBXZSSUTZKVDYAV-GJHGAQFZSA-N
MW2993.91 g/mol
LogP13.08
Rot. Bonds18

About (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (PubChem CID 157497476) has the molecular formula C139H129F12N29O29S3 and a molecular weight of 2993.91 g/mol. Its IUPAC name is (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
PubChem CID157497476
Molecular FormulaC139H129F12N29O29S3
Molecular Weight2993.91 g/mol
Exact Mass2991.85
IUPAC Name(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESC[C@@H]1CN2c3ccc(-c4nc(-c5ncco5)co4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(-c4ncc(-c5ncc[nH]5)[nH]4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(-c4ncc(-c5nccs5)s4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1O[C@H](C(F)(F)F)CN2c3c(F)cc(C(=O)CCC4=NC=CC4)cc3CC3(C(=O)NCNC3=O)[C@@H]12.C[C@@H]1O[C@H](C(F)(F)F)CN2c3c(F)cc(C(=O)CCc4ncco4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12.C[C@@H]1O[C@H](C(F)(F)F)CN2c3c(F)cc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12
InChIInChI=1S/C24H24F4N4O4.C23H20F4N4O6.C23H20F4N4O5S.C23H23N7O4.C23H21N5O6.C23H21N5O4S2/c1-12-20-23(21(34)30-11-31-22(23)35)9-14-7-13(17(33)5-4-15-3-2-6-29-15)8-16(25)19(14)32(20)10-18(36-12)24(26,27)28;1-10-18-22(19(33)29-21(35)30-20(22)34)8-12-6-11(14(32)2-3-16-28-4-5-36-16)7-13(24)17(12)31(18)9-15(37-10)23(25,26)27;1-10-18-22(19(33)29-21(35)30-20(22)34)8-12-6-11(14(32)2-3-16-28-4-5-37-16)7-13(24)17(12)31(18)9-15(36-10)23(25,26)27;1-11-10-30-16-4-3-13(18-26-9-15(27-18)19-24-5-6-25-19)7-14(16)8-23(17(30)12(2)34-11)20(31)28-22(33)29-21(23)32;1-11-9-28-16-4-3-13(18-25-15(10-33-18)19-24-5-6-32-19)7-14(16)8-23(17(28)12(2)34-11)20(29)26-22(31)27-21(23)30;1-11-10-28-15-4-3-13(18-25-9-16(34-18)19-24-5-6-33-19)7-14(15)8-23(17(28)12(2)32-11)20(29)26-22(31)27-21(23)30/h2,6-8,12,18,20H,3-5,9-11H2,1H3,(H,30,34)(H,31,35);2*4-7,10,15,18H,2-3,8-9H2,1H3,(H2,29,30,33,34,35);3-7,9,11-12,17H,8,10H2,1-2H3,(H,24,25)(H,26,27)(H2,28,29,31,32,33);3-7,10-12,17H,8-9H2,1-2H3,(H2,26,27,29,30,31);3-7,9,11-12,17H,8,10H2,1-2H3,(H2,26,27,29,30,31)/t12-,18-,20+;2*10-,15-,18+;3*11-,12+,17-/m000111/s1
InChIKeyBXZSSUTZKVDYAV-GJHGAQFZSA-N
XLogP13.08
TPSA747.06 Ų
H-Bond Donors14
H-Bond Acceptors47
Rotatable Bonds18
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002993.91
LogP ≤ 513.08
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione with MolForge

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What is the IUPAC name of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The IUPAC name of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 157497476) is (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.
What is the SMILES notation for (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The canonical SMILES for (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is C[C@@H]1CN2c3ccc(-c4nc(-c5ncco5)co4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(-c4ncc(-c5ncc[nH]5)[nH]4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(-c4ncc(-c5nccs5)s4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1O[C@H](C(F)(F)F)CN2c3c(F)cc(C(=O)CCC4=NC=CC4)cc3CC3(C(=O)NCNC3=O)[C@@H]12.C[C@@H]1O[C@H](C(F)(F)F)CN2c3c(F)cc(C(=O)CCc4ncco4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12.C[C@@H]1O[C@H](C(F)(F)F)CN2c3c(F)cc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12.
What is the InChIKey of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The InChIKey is BXZSSUTZKVDYAV-GJHGAQFZSA-N. The full InChI is InChI=1S/C24H24F4N4O4.C23H20F4N4O6.C23H20F4N4O5S.C23H23N7O4.C23H21N5O6.C23H21N5O4S2/c1-12-20-23(21(34)30-11-31-22(23)35)9-14-7-13(17(33)5-4-15-3-2-6-29-15)8-16(25)19(14)32(20)10-18(36-12)24(26,27)28;1-10-18-22(19(33)29-21(35)30-20(22)34)8-12-6-11(14(32)2-3-16-28-4-5-36-16)7-13(24)17(12)31(18)9-15(37-10)23(25,26)27;1-10-18-22(19(33)29-21(35)30-20(22)34)8-12-6-11(14(32)2-3-16-28-4-5-37-16)7-13(24)17(12)31(18)9-15(36-10)23(25,26)27;1-11-10-30-16-4-3-13(18-26-9-15(27-18)19-24-5-6-25-19)7-14(16)8-23(17(30)12(2)34-11)20(31)28-22(33)29-21(23)32;1-11-9-28-16-4-3-13(18-25-15(10-33-18)19-24-5-6-32-19)7-14(16)8-23(17(28)12(2)34-11)20(29)26-22(31)27-21(23)30;1-11-10-28-15-4-3-13(18-25-9-16(34-18)19-24-5-6-33-19)7-14(15)8-23(17(28)12(2)32-11)20(29)26-22(31)27-21(23)30/h2,6-8,12,18,20H,3-5,9-11H2,1H3,(H,30,34)(H,31,35);2*4-7,10,15,18H,2-3,8-9H2,1H3,(H2,29,30,33,34,35);3-7,9,11-12,17H,8,10H2,1-2H3,(H,24,25)(H,26,27)(H2,28,29,31,32,33);3-7,10-12,17H,8-9H2,1-2H3,(H2,26,27,29,30,31);3-7,9,11-12,17H,8,10H2,1-2H3,(H2,26,27,29,30,31)/t12-,18-,20+;2*10-,15-,18+;3*11-,12+,17-/m000111/s1.
What are the key properties of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione has a molecular weight of 2993.91 g/mol, XLogP of 13.08, 18 rotatable bonds, 14 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 157497476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).