(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinan-2-one;(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(4E)-2-[1-(4-fluorophenyl)ethyl]-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,1-dioxothiazinan-3-imine;(2Z)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-imine

C100H103F4N19O10S — CID 160784928

About (5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinan-2-one;(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(4E)-2-[1-(4-fluorophenyl)ethyl]-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,1-dioxothiazinan-3-imine;(2Z)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-imine

(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinan-2-one;(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(4E)-2-[1-(4-fluorophenyl)ethyl]-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,1-dioxothiazinan-3-imine;(2Z)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-imine (PubChem CID 160784928) has the molecular formula C100H103F4N19O10S and a molecular weight of 1839.11 g/mol. Its IUPAC name is (5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinan-2-one;(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(4E)-2-[1-(4-fluorophenyl)ethyl]-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,1-dioxothiazinan-3-imine;(2Z)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-imine.

Molecular Properties

• Compound Name: (5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinan-2-one;(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(4E)-2-[1-(4-fluorophenyl)ethyl]-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,1-dioxothiazinan-3-imine;(2Z)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-imine
• PubChem CID: 160784928
• Molecular Formula: C100H103F4N19O10S
• Molecular Weight: 1839.11 g/mol
• Exact Mass: 1837.78
• IUPAC Name: (5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinan-2-one;(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(4E)-2-[1-(4-fluorophenyl)ethyl]-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,1-dioxothiazinan-3-imine;(2Z)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-imine
• SMILES: CON=C1/C(=C/c2ccc(-n3cnc(C)c3)c(OC)c2)CCC(=O)N1C(C)c1ccc(F)cc1.CON=C1/C(=C/c2ccc(-n3cnc(C)c3)c(OC)c2)CNC(=O)N1C(C)c1ccc(F)cc1.[H]/N=C1C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)\CCS(=O)(=O)N\1C(C)c1ccc(F)cc1.[H]/N=c1\c(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)[nH]c2n1C(C)(c1ccc(F)cc1)CCN=2
• InChI: InChI=1S/C26H27FN4O3.C25H25FN6O.C25H26FN5O3.C24H25FN4O3S/c1-17-15-30(16-28-17)23-11-5-19(14-24(23)33-3)13-21-8-12-25(32)31(26(21)29-34-4)18(2)20-6-9-22(27)10-7-20;1-16-14-31(15-29-16)21-9-4-17(13-22(21)33-3)12-20-23(27)32-24(30-20)28-11-10-25(32,2)18-5-7-19(26)8-6-18;1-16-14-30(15-28-16)22-10-5-18(12-23(22)33-3)11-20-13-27-25(32)31(24(20)29-34-4)17(2)19-6-8-21(26)9-7-19;1-16-14-28(15-27-16)22-9-4-18(13-23(22)32-3)12-20-10-11-33(30,31)29(24(20)26)17(2)19-5-7-21(25)8-6-19/h5-7,9-11,13-16,18H,8,12H2,1-4H3;4-9,12-15,27H,10-11H2,1-3H3,(H,28,30);5-12,14-15,17H,13H2,1-4H3,(H,27,32);4-9,12-15,17,26H,10-11H2,1-3H3/b21-13+,29-26?;20-12-,27-23+;20-11+,29-24?;20-12+,26-24+
• InChIKey: SBBRNOFEOUSQFJ-ORQWAQBNSA-N
• XLogP: 16.55
• TPSA: 322.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1839.11
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinan-2-one;(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(4E)-2-[1-(4-fluorophenyl)ethyl]-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,1-dioxothiazinan-3-imine;(2Z)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-imine?

The IUPAC name of (5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinan-2-one;(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(4E)-2-[1-(4-fluorophenyl)ethyl]-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,1-dioxothiazinan-3-imine;(2Z)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-imine (CID 160784928) is (5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinan-2-one;(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(4E)-2-[1-(4-fluorophenyl)ethyl]-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,1-dioxothiazinan-3-imine;(2Z)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-imine.

What is the SMILES notation for (5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinan-2-one;(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(4E)-2-[1-(4-fluorophenyl)ethyl]-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,1-dioxothiazinan-3-imine;(2Z)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-imine?

The canonical SMILES for (5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinan-2-one;(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(4E)-2-[1-(4-fluorophenyl)ethyl]-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,1-dioxothiazinan-3-imine;(2Z)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-imine is CON=C1/C(=C/c2ccc(-n3cnc(C)c3)c(OC)c2)CCC(=O)N1C(C)c1ccc(F)cc1.CON=C1/C(=C/c2ccc(-n3cnc(C)c3)c(OC)c2)CNC(=O)N1C(C)c1ccc(F)cc1.[H]/N=C1C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)\CCS(=O)(=O)N\1C(C)c1ccc(F)cc1.[H]/N=c1\c(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)[nH]c2n1C(C)(c1ccc(F)cc1)CCN=2.

What is the InChIKey of (5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinan-2-one;(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(4E)-2-[1-(4-fluorophenyl)ethyl]-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,1-dioxothiazinan-3-imine;(2Z)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-imine?

The InChIKey is SBBRNOFEOUSQFJ-ORQWAQBNSA-N. The full InChI is InChI=1S/C26H27FN4O3.C25H25FN6O.C25H26FN5O3.C24H25FN4O3S/c1-17-15-30(16-28-17)23-11-5-19(14-24(23)33-3)13-21-8-12-25(32)31(26(21)29-34-4)18(2)20-6-9-22(27)10-7-20;1-16-14-31(15-29-16)21-9-4-17(13-22(21)33-3)12-20-23(27)32-24(30-20)28-11-10-25(32,2)18-5-7-19(26)8-6-18;1-16-14-30(15-28-16)22-10-5-18(12-23(22)33-3)11-20-13-27-25(32)31(24(20)29-34-4)17(2)19-6-8-21(26)9-7-19;1-16-14-28(15-27-16)22-9-4-18(13-23(22)32-3)12-20-10-11-33(30,31)29(24(20)26)17(2)19-5-7-21(25)8-6-19/h5-7,9-11,13-16,18H,8,12H2,1-4H3;4-9,12-15,27H,10-11H2,1-3H3,(H,28,30);5-12,14-15,17H,13H2,1-4H3,(H,27,32);4-9,12-15,17,26H,10-11H2,1-3H3/b21-13+,29-26?;20-12-,27-23+;20-11+,29-24?;20-12+,26-24+.

What are the key properties of (5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinan-2-one;(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(4E)-2-[1-(4-fluorophenyl)ethyl]-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,1-dioxothiazinan-3-imine;(2Z)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-imine?

(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinan-2-one;(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(4E)-2-[1-(4-fluorophenyl)ethyl]-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,1-dioxothiazinan-3-imine;(2Z)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-imine has a molecular weight of 1839.11 g/mol, XLogP of 16.55, 21 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinan-2-one;(5E)-1-[1-(4-fluorophenyl)ethyl]-6-methoxyimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(4E)-2-[1-(4-fluorophenyl)ethyl]-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,1-dioxothiazinan-3-imine;(2Z)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-imine is sourced from PubChem (CID 160784928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).