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

C23H22FN5O3 — CID 25255724

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

(5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one (PubChem CID 25255724) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
• PubChem CID: 25255724
• Molecular Formula: C23H22FN5O3
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.17
• IUPAC Name: (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
• SMILES: COc1cc(/C=C2\N=C(N)N([C@H](CO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C23H22FN5O3/c1-14-11-28(13-26-14)19-8-3-15(10-21(19)32-2)9-18-22(31)29(23(25)27-18)20(12-30)16-4-6-17(24)7-5-16/h3-11,13,20,30H,12H2,1-2H3,(H2,25,27)/b18-9-/t20-/m1/s1
• InChIKey: CZNFTZRVADOGMD-BFHGZXLWSA-N
• XLogP: 2.56
• TPSA: 105.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?

The IUPAC name of (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one (CID 25255724) is (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one.

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

The canonical SMILES for (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one is COc1cc(/C=C2\N=C(N)N([C@H](CO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1.

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

The InChIKey is CZNFTZRVADOGMD-BFHGZXLWSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-14-11-28(13-26-14)19-8-3-15(10-21(19)32-2)9-18-22(31)29(23(25)27-18)20(12-30)16-4-6-17(24)7-5-16/h3-11,13,20,30H,12H2,1-2H3,(H2,25,27)/b18-9-/t20-/m1/s1.

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

(5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one has a molecular weight of 435.46 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one is sourced from PubChem (CID 25255724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).