(5Z)-2-amino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one

C22H20FN5O2 — CID 25255222

About (5Z)-2-amino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one

(5Z)-2-amino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one (PubChem CID 25255222) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is (5Z)-2-amino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-amino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
• PubChem CID: 25255222
• Molecular Formula: C22H20FN5O2
• Molecular Weight: 405.43 g/mol
• Exact Mass: 405.16
• IUPAC Name: (5Z)-2-amino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
• SMILES: COc1cc(/C=C2\N=C(N)N(Cc3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C22H20FN5O2/c1-14-11-27(13-25-14)19-8-5-16(10-20(19)30-2)9-18-21(29)28(22(24)26-18)12-15-3-6-17(23)7-4-15/h3-11,13H,12H2,1-2H3,(H2,24,26)/b18-9-
• InChIKey: KATUCNQVHONSJC-NVMNQCDNSA-N
• XLogP: 3.03
• TPSA: 85.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.43
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?

The IUPAC name of (5Z)-2-amino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one (CID 25255222) is (5Z)-2-amino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one.

What is the SMILES notation for (5Z)-2-amino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?

The canonical SMILES for (5Z)-2-amino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one is COc1cc(/C=C2\N=C(N)N(Cc3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (5Z)-2-amino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?

The InChIKey is KATUCNQVHONSJC-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-14-11-27(13-25-14)19-8-5-16(10-20(19)30-2)9-18-21(29)28(22(24)26-18)12-15-3-6-17(23)7-4-15/h3-11,13H,12H2,1-2H3,(H2,24,26)/b18-9-.

What are the key properties of (5Z)-2-amino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?

(5Z)-2-amino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one has a molecular weight of 405.43 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one is sourced from PubChem (CID 25255222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).