(9E)-4-(3,4-difluoro-5-methylphenyl)-9-[[2-iodo-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;(9E)-4-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(3-fluoro-5-methylphenyl)-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-(4-methylphenyl)methanol

C148H164F5IN24O13 — CID 157176821

IUPAC(9E)-4-(3,4-difluoro-5-methylphenyl)-9-[[2-iodo-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;(9E)-4-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(3-fluoro-5-methylphenyl)-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-(4-methylphenyl)methanol
SMILESCCC1CON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.COc1cc(/C=C2\CCCN3C2=NOCC3C(C)C)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOCC3C(O)c2ccc(C)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOCC3c2cc(C)c(F)c(F)c2)c(I)cc1-n1cnc(C)c1.COc1cc(CC2CCCN3C2=NOCC3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.Cc1cc(F)cc(C(O)C2CN3CCC/C(=C\c4ccc(-n5cnc(C)c5)cc4)C3=NO2)c1
InChIInChI=1S/C27H30N4O3.C26H25F2IN4O2.C26H28F2N4O2.C26H27FN4O2.C22H28N4O2.C21H26N4O2/c1-18-6-9-21(10-7-18)26(32)24-16-34-29-27-22(5-4-12-31(24)27)13-20-8-11-23(25(14-20)33-3)30-15-19(2)28-17-30;1-15-7-19(9-20(27)25(15)28)23-13-35-31-26-17(5-4-6-33(23)26)8-18-10-24(34-3)22(11-21(18)29)32-12-16(2)30-14-32;1-16-13-31(15-29-16)23-7-6-18(10-25(23)33-3)9-19-5-4-8-32-24(14-34-30-26(19)32)20-11-21(27)17(2)22(28)12-20;1-17-10-21(13-22(27)11-17)25(32)24-15-30-9-3-4-20(26(30)29-33-24)12-19-5-7-23(8-6-19)31-14-18(2)28-16-31;1-15(2)20-13-28-24-22-18(6-5-9-26(20)22)10-17-7-8-19(21(11-17)27-4)25-12-16(3)23-14-25;1-4-18-13-27-23-21-17(6-5-9-25(18)21)10-16-7-8-19(20(11-16)26-3)24-12-15(2)22-14-24/h6-11,13-15,17,24,26,32H,4-5,12,16H2,1-3H3;7-12,14,23H,4-6,13H2,1-3H3;6-7,10-13,15,19,24H,4-5,8-9,14H2,1-3H3;5-8,10-14,16,24-25,32H,3-4,9,15H2,1-2H3;7-8,10-12,14-15,20H,5-6,9,13H2,1-4H3;7-8,10-12,14,18H,4-6,9,13H2,1-3H3/b22-13+;17-8+;;20-12+;18-10+;17-10+
InChIKeyAOCKAQKEGVCIKH-UUBOXDKISA-N
MW2708.99 g/mol
LogP27.86
Rot. Bonds26

About (9E)-4-(3,4-difluoro-5-methylphenyl)-9-[[2-iodo-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;(9E)-4-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(3-fluoro-5-methylphenyl)-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-(4-methylphenyl)methanol

(9E)-4-(3,4-difluoro-5-methylphenyl)-9-[[2-iodo-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;(9E)-4-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(3-fluoro-5-methylphenyl)-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-(4-methylphenyl)methanol (PubChem CID 157176821) has the molecular formula C148H164F5IN24O13 and a molecular weight of 2708.99 g/mol. Its IUPAC name is (9E)-4-(3,4-difluoro-5-methylphenyl)-9-[[2-iodo-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;(9E)-4-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(3-fluoro-5-methylphenyl)-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-(4-methylphenyl)methanol.

Molecular Properties

Compound Name(9E)-4-(3,4-difluoro-5-methylphenyl)-9-[[2-iodo-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;(9E)-4-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(3-fluoro-5-methylphenyl)-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-(4-methylphenyl)methanol
PubChem CID157176821
Molecular FormulaC148H164F5IN24O13
Molecular Weight2708.99 g/mol
Exact Mass2707.19
IUPAC Name(9E)-4-(3,4-difluoro-5-methylphenyl)-9-[[2-iodo-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;(9E)-4-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(3-fluoro-5-methylphenyl)-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-(4-methylphenyl)methanol
SMILESCCC1CON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.COc1cc(/C=C2\CCCN3C2=NOCC3C(C)C)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOCC3C(O)c2ccc(C)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOCC3c2cc(C)c(F)c(F)c2)c(I)cc1-n1cnc(C)c1.COc1cc(CC2CCCN3C2=NOCC3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.Cc1cc(F)cc(C(O)C2CN3CCC/C(=C\c4ccc(-n5cnc(C)c5)cc4)C3=NO2)c1
InChIInChI=1S/C27H30N4O3.C26H25F2IN4O2.C26H28F2N4O2.C26H27FN4O2.C22H28N4O2.C21H26N4O2/c1-18-6-9-21(10-7-18)26(32)24-16-34-29-27-22(5-4-12-31(24)27)13-20-8-11-23(25(14-20)33-3)30-15-19(2)28-17-30;1-15-7-19(9-20(27)25(15)28)23-13-35-31-26-17(5-4-6-33(23)26)8-18-10-24(34-3)22(11-21(18)29)32-12-16(2)30-14-32;1-16-13-31(15-29-16)23-7-6-18(10-25(23)33-3)9-19-5-4-8-32-24(14-34-30-26(19)32)20-11-21(27)17(2)22(28)12-20;1-17-10-21(13-22(27)11-17)25(32)24-15-30-9-3-4-20(26(30)29-33-24)12-19-5-7-23(8-6-19)31-14-18(2)28-16-31;1-15(2)20-13-28-24-22-18(6-5-9-26(20)22)10-17-7-8-19(21(11-17)27-4)25-12-16(3)23-14-25;1-4-18-13-27-23-21-17(6-5-9-25(18)21)10-16-7-8-19(20(11-16)26-3)24-12-15(2)22-14-24/h6-11,13-15,17,24,26,32H,4-5,12,16H2,1-3H3;7-12,14,23H,4-6,13H2,1-3H3;6-7,10-13,15,19,24H,4-5,8-9,14H2,1-3H3;5-8,10-14,16,24-25,32H,3-4,9,15H2,1-2H3;7-8,10-12,14-15,20H,5-6,9,13H2,1-4H3;7-8,10-12,14,18H,4-6,9,13H2,1-3H3/b22-13+;17-8+;;20-12+;18-10+;17-10+
InChIKeyAOCKAQKEGVCIKH-UUBOXDKISA-N
XLogP27.86
TPSA342.51 Ų
H-Bond Donors2
H-Bond Acceptors37
Rotatable Bonds26
Heavy Atoms191
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002708.99
LogP ≤ 527.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (9E)-4-(3,4-difluoro-5-methylphenyl)-9-[[2-iodo-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;(9E)-4-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(3-fluoro-5-methylphenyl)-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-(4-methylphenyl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E)-4-(3,4-difluoro-5-methylphenyl)-9-[[2-iodo-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;(9E)-4-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(3-fluoro-5-methylphenyl)-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-(4-methylphenyl)methanol?
The IUPAC name of (9E)-4-(3,4-difluoro-5-methylphenyl)-9-[[2-iodo-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;(9E)-4-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(3-fluoro-5-methylphenyl)-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-(4-methylphenyl)methanol (CID 157176821) is (9E)-4-(3,4-difluoro-5-methylphenyl)-9-[[2-iodo-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;(9E)-4-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(3-fluoro-5-methylphenyl)-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-(4-methylphenyl)methanol.
What is the SMILES notation for (9E)-4-(3,4-difluoro-5-methylphenyl)-9-[[2-iodo-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;(9E)-4-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(3-fluoro-5-methylphenyl)-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-(4-methylphenyl)methanol?
The canonical SMILES for (9E)-4-(3,4-difluoro-5-methylphenyl)-9-[[2-iodo-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;(9E)-4-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(3-fluoro-5-methylphenyl)-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-(4-methylphenyl)methanol is CCC1CON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.COc1cc(/C=C2\CCCN3C2=NOCC3C(C)C)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOCC3C(O)c2ccc(C)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOCC3c2cc(C)c(F)c(F)c2)c(I)cc1-n1cnc(C)c1.COc1cc(CC2CCCN3C2=NOCC3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.Cc1cc(F)cc(C(O)C2CN3CCC/C(=C\c4ccc(-n5cnc(C)c5)cc4)C3=NO2)c1.
What is the InChIKey of (9E)-4-(3,4-difluoro-5-methylphenyl)-9-[[2-iodo-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;(9E)-4-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(3-fluoro-5-methylphenyl)-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-(4-methylphenyl)methanol?
The InChIKey is AOCKAQKEGVCIKH-UUBOXDKISA-N. The full InChI is InChI=1S/C27H30N4O3.C26H25F2IN4O2.C26H28F2N4O2.C26H27FN4O2.C22H28N4O2.C21H26N4O2/c1-18-6-9-21(10-7-18)26(32)24-16-34-29-27-22(5-4-12-31(24)27)13-20-8-11-23(25(14-20)33-3)30-15-19(2)28-17-30;1-15-7-19(9-20(27)25(15)28)23-13-35-31-26-17(5-4-6-33(23)26)8-18-10-24(34-3)22(11-21(18)29)32-12-16(2)30-14-32;1-16-13-31(15-29-16)23-7-6-18(10-25(23)33-3)9-19-5-4-8-32-24(14-34-30-26(19)32)20-11-21(27)17(2)22(28)12-20;1-17-10-21(13-22(27)11-17)25(32)24-15-30-9-3-4-20(26(30)29-33-24)12-19-5-7-23(8-6-19)31-14-18(2)28-16-31;1-15(2)20-13-28-24-22-18(6-5-9-26(20)22)10-17-7-8-19(21(11-17)27-4)25-12-16(3)23-14-25;1-4-18-13-27-23-21-17(6-5-9-25(18)21)10-16-7-8-19(20(11-16)26-3)24-12-15(2)22-14-24/h6-11,13-15,17,24,26,32H,4-5,12,16H2,1-3H3;7-12,14,23H,4-6,13H2,1-3H3;6-7,10-13,15,19,24H,4-5,8-9,14H2,1-3H3;5-8,10-14,16,24-25,32H,3-4,9,15H2,1-2H3;7-8,10-12,14-15,20H,5-6,9,13H2,1-4H3;7-8,10-12,14,18H,4-6,9,13H2,1-3H3/b22-13+;17-8+;;20-12+;18-10+;17-10+.
What are the key properties of (9E)-4-(3,4-difluoro-5-methylphenyl)-9-[[2-iodo-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;(9E)-4-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(3-fluoro-5-methylphenyl)-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-(4-methylphenyl)methanol?
(9E)-4-(3,4-difluoro-5-methylphenyl)-9-[[2-iodo-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;(9E)-4-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(3-fluoro-5-methylphenyl)-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-(4-methylphenyl)methanol has a molecular weight of 2708.99 g/mol, XLogP of 27.86, 26 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-4-(3,4-difluoro-5-methylphenyl)-9-[[2-iodo-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazine;(9E)-4-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(3-fluoro-5-methylphenyl)-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-(4-methylphenyl)methanol is sourced from PubChem (CID 157176821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).