(5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione

C36H32FN3O3 — CID 126235534

About (5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126235534) has the molecular formula C36H32FN3O3 and a molecular weight of 573.67 g/mol. Its IUPAC name is (5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126235534
• Molecular Formula: C36H32FN3O3
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.24
• IUPAC Name: (5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C\c1ccc2c(ccn2Cc2cccc(F)c2)c1
• InChI: InChI=1S/C36H32FN3O3/c37-29-3-1-2-23(16-29)21-39-11-10-27-15-22(4-9-32(27)39)17-31-33(41)38-35(43)40(34(31)42)30-7-5-28(6-8-30)36-18-24-12-25(19-36)14-26(13-24)20-36/h1-11,15-17,24-26H,12-14,18-21H2,(H,38,41,43)/b31-17-
• InChIKey: NPCDYEUXUZFIEZ-LJUMEUDFSA-N
• XLogP: 6.96
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126235534) is (5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C\c1ccc2c(ccn2Cc2cccc(F)c2)c1.

What is the InChIKey of (5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is NPCDYEUXUZFIEZ-LJUMEUDFSA-N. The full InChI is InChI=1S/C36H32FN3O3/c37-29-3-1-2-23(16-29)21-39-11-10-27-15-22(4-9-32(27)39)17-31-33(41)38-35(43)40(34(31)42)30-7-5-28(6-8-30)36-18-24-12-25(19-36)14-26(13-24)20-36/h1-11,15-17,24-26H,12-14,18-21H2,(H,38,41,43)/b31-17-.

What are the key properties of (5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 573.67 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126235534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).