4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7-tetrahydropyrido[2,1-c][1,2,4]oxadiazine;(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S)-3-(3-fluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-methyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-[(4-methylphenyl)sulfonylmethyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine

C133H148F5N21O13S2 — CID 157409982

IUPAC4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7-tetrahydropyrido[2,1-c][1,2,4]oxadiazine;(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S)-3-(3-fluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-methyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-[(4-methylphenyl)sulfonylmethyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NOCC3c2cc(F)c(C)c(F)c2)ccc1-c1cnn(C)c1.COc1cc(/C=C2\OC(C)CN3C2=NOCC3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(CC2=CCCN3C2=NOCC3Cc2nc(C(C)(C)C)cs2)ccc1-n1cnc(C)c1.COc1cc(CC2CCCN3C2=NOC(c2cc(C)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1.COc1cc(CC2CCCN3C2=NOCC3CS(=O)(=O)c2ccc(C)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H31FN4O2.C27H33N5O2S.C27H32N4O4S.C26H26F2N4O3.C26H26F2N4O2/c1-17-10-22(14-23(28)11-17)26-19(3)32-9-5-6-21(27(32)30-34-26)12-20-7-8-24(25(13-20)33-4)31-15-18(2)29-16-31;1-18-14-31(17-28-18)22-9-8-19(12-23(22)33-5)11-20-7-6-10-32-21(15-34-30-26(20)32)13-25-29-24(16-35-25)27(2,3)4;1-19-6-9-24(10-7-19)36(32,33)17-23-16-35-29-27-22(5-4-12-31(23)27)13-21-8-11-25(26(14-21)34-3)30-15-20(2)28-18-30;1-15-11-31(14-29-15)22-6-5-18(7-24(22)33-4)8-25-26-30-34-13-23(32(26)12-16(2)35-25)19-9-20(27)17(3)21(28)10-19;1-16-22(27)11-19(12-23(16)28)24-15-34-30-26-18(5-4-8-32(24)26)9-17-6-7-21(25(10-17)33-3)20-13-29-31(2)14-20/h7-8,10-11,13-16,19,21,26H,5-6,9,12H2,1-4H3;7-9,12,14,16-17,21H,6,10-11,13,15H2,1-5H3;6-11,14-15,18,22-23H,4-5,12-13,16-17H2,1-3H3;5-11,14,16,23H,12-13H2,1-4H3;6-7,9-14,24H,4-5,8,15H2,1-3H3/b;;;25-8-;18-9+/t19-,21?,26?;;;;/m0..../s1
InChIKeyBODYYMHSAKJIFU-DNDZLUSUSA-N
MW2407.90 g/mol
LogP24.55
Rot. Bonds26

About 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7-tetrahydropyrido[2,1-c][1,2,4]oxadiazine;(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S)-3-(3-fluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-methyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-[(4-methylphenyl)sulfonylmethyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine

4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7-tetrahydropyrido[2,1-c][1,2,4]oxadiazine;(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S)-3-(3-fluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-methyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-[(4-methylphenyl)sulfonylmethyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 157409982) has the molecular formula C133H148F5N21O13S2 and a molecular weight of 2407.90 g/mol. Its IUPAC name is 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7-tetrahydropyrido[2,1-c][1,2,4]oxadiazine;(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S)-3-(3-fluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-methyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-[(4-methylphenyl)sulfonylmethyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine.

Molecular Properties

Compound Name4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7-tetrahydropyrido[2,1-c][1,2,4]oxadiazine;(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S)-3-(3-fluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-methyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-[(4-methylphenyl)sulfonylmethyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine
PubChem CID157409982
Molecular FormulaC133H148F5N21O13S2
Molecular Weight2407.90 g/mol
Exact Mass2406.09
IUPAC Name4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7-tetrahydropyrido[2,1-c][1,2,4]oxadiazine;(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S)-3-(3-fluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-methyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-[(4-methylphenyl)sulfonylmethyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NOCC3c2cc(F)c(C)c(F)c2)ccc1-c1cnn(C)c1.COc1cc(/C=C2\OC(C)CN3C2=NOCC3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(CC2=CCCN3C2=NOCC3Cc2nc(C(C)(C)C)cs2)ccc1-n1cnc(C)c1.COc1cc(CC2CCCN3C2=NOC(c2cc(C)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1.COc1cc(CC2CCCN3C2=NOCC3CS(=O)(=O)c2ccc(C)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H31FN4O2.C27H33N5O2S.C27H32N4O4S.C26H26F2N4O3.C26H26F2N4O2/c1-17-10-22(14-23(28)11-17)26-19(3)32-9-5-6-21(27(32)30-34-26)12-20-7-8-24(25(13-20)33-4)31-15-18(2)29-16-31;1-18-14-31(17-28-18)22-9-8-19(12-23(22)33-5)11-20-7-6-10-32-21(15-34-30-26(20)32)13-25-29-24(16-35-25)27(2,3)4;1-19-6-9-24(10-7-19)36(32,33)17-23-16-35-29-27-22(5-4-12-31(23)27)13-21-8-11-25(26(14-21)34-3)30-15-20(2)28-18-30;1-15-11-31(14-29-15)22-6-5-18(7-24(22)33-4)8-25-26-30-34-13-23(32(26)12-16(2)35-25)19-9-20(27)17(3)21(28)10-19;1-16-22(27)11-19(12-23(16)28)24-15-34-30-26-18(5-4-8-32(24)26)9-17-6-7-21(25(10-17)33-3)20-13-29-31(2)14-20/h7-8,10-11,13-16,19,21,26H,5-6,9,12H2,1-4H3;7-9,12,14,16-17,21H,6,10-11,13,15H2,1-5H3;6-11,14-15,18,22-23H,4-5,12-13,16-17H2,1-3H3;5-11,14,16,23H,12-13H2,1-4H3;6-7,9-14,24H,4-5,8,15H2,1-3H3/b;;;25-8-;18-9+/t19-,21?,26?;;;;/m0..../s1
InChIKeyBODYYMHSAKJIFU-DNDZLUSUSA-N
XLogP24.55
TPSA315.66 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds26
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002407.90
LogP ≤ 524.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Analyze 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7-tetrahydropyrido[2,1-c][1,2,4]oxadiazine;(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S)-3-(3-fluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-methyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-[(4-methylphenyl)sulfonylmethyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine with MolForge

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Related Compounds

Methane;1-methyl-4-propan-2-ylbenzene;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-thiazole;1-(3-propan-2-ylphenoxy)butan-2-ol;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;bis(2-propan-2-ylpyridine);4-[(6-propan-2-yl-2-pyridinyl)methyl]morpholine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-(pyrrolidin-1-ylmethyl)pyridine;2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)pyridine;2-propan-2-yl-1,3-thiazole;4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]morpholine
CID 157838409
1-tert-butyl-4-cyclohexylsulfonylbenzene;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;1-(4-tert-butylphenyl)imidazole;1-(4-tert-butylphenyl)-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperidine;1-[(4-tert-butylphenyl)methyl]piperidine;1-[(4-tert-butylphenyl)methyl]pyrazole;1-(3-tert-butylphenyl)piperidine;1-tert-butyl-4-propoxybenzene;4-tert-butyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;methane
CID 160573314
1-Methyl-4-propan-2-ylbenzene;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;3-(3-propan-2-ylphenoxy)propane-1,2-diol;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;4-[(6-propan-2-yl-2-pyridinyl)methyl]morpholine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;2-propan-2-yl-5-(pyrrolidin-1-ylmethyl)pyridine;2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)pyridine;2-propan-2-yl-1,3-thiazole;4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]morpholine;4-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]morpholine
CID 161331070
4-[3-(2,2-dimethylpropyl)phenoxy]-2,3-dihydro-1H-indene;1-[[3-(2,2-dimethylpropyl)phenoxy]methyl]-2,3-dihydro-1H-indene;2-[3-(2,2-dimethylpropyl)phenoxy]-6-methylpyrazine;5-[3-(2,2-dimethylpropyl)phenyl]-4-methyl-2-phenyl-3H-pyrrole;1-[[4-(2,2-dimethylpropyl)phenyl]methyl]pyrazole;5-[3-(2,2-dimethylpropyl)phenyl]-2-methylpyrimidine;1-[[4-(2,2-dimethylpropyl)phenyl]methyl]pyrrole;4-[3-(2,2-dimethylpropyl)phenyl]-2H-pyrrole;5-[3-(2,2-dimethylpropyl)phenyl]-3H-pyrrole;1-[3-(2,2-dimethylpropyl)phenyl]sulfonyl-4-methylpiperidine;2-[3-(2,2-dimethylpropyl)phenyl]-1,3-thiazole;1-[3-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole
CID 161470347
2-Fluoro-4-[1-[(1-methylcyclohexyl)methyl]-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile;2-fluoro-4-[1-[(1-methylcyclohexyl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile;2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile;4-[5-(1-methylbenzimidazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile;4-[1-[(1-methylpiperidin-4-yl)methyl]-5-(4-methylsulfonylphenyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 163774145
3-(Cyclopropylmethyl)-10-(difluoromethyl)-5,16-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-(2,2-difluoroethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine
CID 165013186

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7-tetrahydropyrido[2,1-c][1,2,4]oxadiazine;(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S)-3-(3-fluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-methyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-[(4-methylphenyl)sulfonylmethyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine?
The IUPAC name of 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7-tetrahydropyrido[2,1-c][1,2,4]oxadiazine;(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S)-3-(3-fluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-methyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-[(4-methylphenyl)sulfonylmethyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine (CID 157409982) is 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7-tetrahydropyrido[2,1-c][1,2,4]oxadiazine;(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S)-3-(3-fluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-methyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-[(4-methylphenyl)sulfonylmethyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine.
What is the SMILES notation for 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7-tetrahydropyrido[2,1-c][1,2,4]oxadiazine;(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S)-3-(3-fluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-methyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-[(4-methylphenyl)sulfonylmethyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine?
The canonical SMILES for 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7-tetrahydropyrido[2,1-c][1,2,4]oxadiazine;(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S)-3-(3-fluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-methyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-[(4-methylphenyl)sulfonylmethyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine is COc1cc(/C=C2\CCCN3C2=NOCC3c2cc(F)c(C)c(F)c2)ccc1-c1cnn(C)c1.COc1cc(/C=C2\OC(C)CN3C2=NOCC3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(CC2=CCCN3C2=NOCC3Cc2nc(C(C)(C)C)cs2)ccc1-n1cnc(C)c1.COc1cc(CC2CCCN3C2=NOC(c2cc(C)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1.COc1cc(CC2CCCN3C2=NOCC3CS(=O)(=O)c2ccc(C)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7-tetrahydropyrido[2,1-c][1,2,4]oxadiazine;(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S)-3-(3-fluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-methyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-[(4-methylphenyl)sulfonylmethyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine?
The InChIKey is BODYYMHSAKJIFU-DNDZLUSUSA-N. The full InChI is InChI=1S/C27H31FN4O2.C27H33N5O2S.C27H32N4O4S.C26H26F2N4O3.C26H26F2N4O2/c1-17-10-22(14-23(28)11-17)26-19(3)32-9-5-6-21(27(32)30-34-26)12-20-7-8-24(25(13-20)33-4)31-15-18(2)29-16-31;1-18-14-31(17-28-18)22-9-8-19(12-23(22)33-5)11-20-7-6-10-32-21(15-34-30-26(20)32)13-25-29-24(16-35-25)27(2,3)4;1-19-6-9-24(10-7-19)36(32,33)17-23-16-35-29-27-22(5-4-12-31(23)27)13-21-8-11-25(26(14-21)34-3)30-15-20(2)28-18-30;1-15-11-31(14-29-15)22-6-5-18(7-24(22)33-4)8-25-26-30-34-13-23(32(26)12-16(2)35-25)19-9-20(27)17(3)21(28)10-19;1-16-22(27)11-19(12-23(16)28)24-15-34-30-26-18(5-4-8-32(24)26)9-17-6-7-21(25(10-17)33-3)20-13-29-31(2)14-20/h7-8,10-11,13-16,19,21,26H,5-6,9,12H2,1-4H3;7-9,12,14,16-17,21H,6,10-11,13,15H2,1-5H3;6-11,14-15,18,22-23H,4-5,12-13,16-17H2,1-3H3;5-11,14,16,23H,12-13H2,1-4H3;6-7,9-14,24H,4-5,8,15H2,1-3H3/b;;;25-8-;18-9+/t19-,21?,26?;;;;/m0..../s1.
What are the key properties of 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7-tetrahydropyrido[2,1-c][1,2,4]oxadiazine;(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S)-3-(3-fluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-methyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-[(4-methylphenyl)sulfonylmethyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine?
4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7-tetrahydropyrido[2,1-c][1,2,4]oxadiazine;(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S)-3-(3-fluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-methyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-[(4-methylphenyl)sulfonylmethyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 2407.90 g/mol, XLogP of 24.55, 26 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7-tetrahydropyrido[2,1-c][1,2,4]oxadiazine;(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S)-3-(3-fluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-methyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-[(4-methylphenyl)sulfonylmethyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 157409982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).