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

C24H23FN4O3 — CID 25256439

IUPAC(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
SMILESCOC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O3/c1-15-13-28(14-26-15)21-10-5-17(12-22(21)31-3)11-20-23(30)29(24(27-20)32-4)16(2)18-6-8-19(25)9-7-18/h5-14,16H,1-4H3/b20-11-/t16-/m0/s1
InChIKeyMTBODDPAHDHRTA-VBNMEBLOSA-N
MW434.47 g/mol
LogP4.28
Rot. Bonds5

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

(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one (PubChem CID 25256439) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
PubChem CID25256439
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Name(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
SMILESCOC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O3/c1-15-13-28(14-26-15)21-10-5-17(12-22(21)31-3)11-20-23(30)29(24(27-20)32-4)16(2)18-6-8-19(25)9-7-18/h5-14,16H,1-4H3/b20-11-/t16-/m0/s1
InChIKeyMTBODDPAHDHRTA-VBNMEBLOSA-N
XLogP4.28
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?
The IUPAC name of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one (CID 25256439) is (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one is COC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?
The InChIKey is MTBODDPAHDHRTA-VBNMEBLOSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-15-13-28(14-26-15)21-10-5-17(12-22(21)31-3)11-20-23(30)29(24(27-20)32-4)16(2)18-6-8-19(25)9-7-18/h5-14,16H,1-4H3/b20-11-/t16-/m0/s1.
What are the key properties of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?
(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one has a molecular weight of 434.47 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one is sourced from PubChem (CID 25256439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).