(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-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-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'-(6-fluoro-3-pyridinyl)-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)-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

C114H107F5N26O23S2 — CID 158293483

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-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-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'-(6-fluoro-3-pyridinyl)-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)-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(-c4ccc(F)nc4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.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)CCc4ncc[nH]4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12
InChIInChI=1S/C23H21F4N5O5.C23H23N7O4.C23H21N5O6.C23H21N5O4S2.C22H21FN4O4/c1-10-18-22(19(34)30-21(36)31-20(22)35)8-12-6-11(14(33)2-3-16-28-4-5-29-16)7-13(24)17(12)32(18)9-15(37-10)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;1-11-10-27-16-5-3-13(14-4-6-17(23)24-9-14)7-15(16)8-22(18(27)12(2)31-11)19(28)25-21(30)26-20(22)29/h4-7,10,15,18H,2-3,8-9H2,1H3,(H,28,29)(H2,30,31,34,35,36);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);3-7,9,11-12,18H,8,10H2,1-2H3,(H2,25,26,28,29,30)/t10-,15-,18+;3*11-,12+,17-;11-,12+,18-/m01111/s1
InChIKeyGLQCBMFBPMJDMH-MAYVMSAWSA-N
MW2368.39 g/mol
LogP9.64
Rot. Bonds11

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-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-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'-(6-fluoro-3-pyridinyl)-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)-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-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-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'-(6-fluoro-3-pyridinyl)-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)-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 158293483) has the molecular formula C114H107F5N26O23S2 and a molecular weight of 2368.39 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-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-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'-(6-fluoro-3-pyridinyl)-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)-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-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-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'-(6-fluoro-3-pyridinyl)-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)-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 CID158293483
Molecular FormulaC114H107F5N26O23S2
Molecular Weight2368.39 g/mol
Exact Mass2366.74
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-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-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'-(6-fluoro-3-pyridinyl)-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)-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(-c4ccc(F)nc4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.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)CCc4ncc[nH]4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12
InChIInChI=1S/C23H21F4N5O5.C23H23N7O4.C23H21N5O6.C23H21N5O4S2.C22H21FN4O4/c1-10-18-22(19(34)30-21(36)31-20(22)35)8-12-6-11(14(33)2-3-16-28-4-5-29-16)7-13(24)17(12)32(18)9-15(37-10)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;1-11-10-27-16-5-3-13(14-4-6-17(23)24-9-14)7-15(16)8-22(18(27)12(2)31-11)19(28)25-21(30)26-20(22)29/h4-7,10,15,18H,2-3,8-9H2,1H3,(H,28,29)(H2,30,31,34,35,36);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);3-7,9,11-12,18H,8,10H2,1-2H3,(H2,25,26,28,29,30)/t10-,15-,18+;3*11-,12+,17-;11-,12+,18-/m01111/s1
InChIKeyGLQCBMFBPMJDMH-MAYVMSAWSA-N
XLogP9.64
TPSA632.54 Ų
H-Bond Donors13
H-Bond Acceptors38
Rotatable Bonds11
Heavy Atoms170
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002368.39
LogP ≤ 59.64
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-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'-(6-fluoro-3-pyridinyl)-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)-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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Related Compounds

Frequently Asked Questions

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-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-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'-(6-fluoro-3-pyridinyl)-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)-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-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-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'-(6-fluoro-3-pyridinyl)-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)-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 158293483) 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-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-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'-(6-fluoro-3-pyridinyl)-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)-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-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-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'-(6-fluoro-3-pyridinyl)-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)-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-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-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'-(6-fluoro-3-pyridinyl)-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)-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(-c4ccc(F)nc4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.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)CCc4ncc[nH]4)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-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-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'-(6-fluoro-3-pyridinyl)-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)-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 GLQCBMFBPMJDMH-MAYVMSAWSA-N. The full InChI is InChI=1S/C23H21F4N5O5.C23H23N7O4.C23H21N5O6.C23H21N5O4S2.C22H21FN4O4/c1-10-18-22(19(34)30-21(36)31-20(22)35)8-12-6-11(14(33)2-3-16-28-4-5-29-16)7-13(24)17(12)32(18)9-15(37-10)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;1-11-10-27-16-5-3-13(14-4-6-17(23)24-9-14)7-15(16)8-22(18(27)12(2)31-11)19(28)25-21(30)26-20(22)29/h4-7,10,15,18H,2-3,8-9H2,1H3,(H,28,29)(H2,30,31,34,35,36);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);3-7,9,11-12,18H,8,10H2,1-2H3,(H2,25,26,28,29,30)/t10-,15-,18+;3*11-,12+,17-;11-,12+,18-/m01111/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-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-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'-(6-fluoro-3-pyridinyl)-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)-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-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-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'-(6-fluoro-3-pyridinyl)-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)-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 2368.39 g/mol, XLogP of 9.64, 11 rotatable bonds, 13 hydrogen bond donors, and 38 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-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-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'-(6-fluoro-3-pyridinyl)-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)-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 158293483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).