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

C23H21FN4O — CID 143785560

IUPAC(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
SMILESCC1=N/C(=C\c2ccc(-n3cnc(C)c3)cc2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C23H21FN4O/c1-15-13-27(14-25-15)21-10-4-18(5-11-21)12-22-23(29)28(17(3)26-22)16(2)19-6-8-20(24)9-7-19/h4-14,16H,1-3H3/b22-12-/t16-/m0/s1
InChIKeyKKDVCEQJDRBWDA-BDQMVGTNSA-N
MW388.45 g/mol
LogP4.68
Rot. Bonds4

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

(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one (PubChem CID 143785560) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
PubChem CID143785560
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
SMILESCC1=N/C(=C\c2ccc(-n3cnc(C)c3)cc2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C23H21FN4O/c1-15-13-27(14-25-15)21-10-4-18(5-11-21)12-22-23(29)28(17(3)26-22)16(2)19-6-8-20(24)9-7-19/h4-14,16H,1-3H3/b22-12-/t16-/m0/s1
InChIKeyKKDVCEQJDRBWDA-BDQMVGTNSA-N
XLogP4.68
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
CID 91298223
(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one
CID 25256522
1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one
CID 74402306
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;hydrate;hydrobromide
CID 16725527
(5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one
CID 135878233
1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione
CID 74401895
(5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
CID 135869393
1-[1-(4-fluorophenyl)-2-methylpropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66961778
(4Z)-2-amino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1H-imidazol-5-one;1-fluoro-4-propan-2-ylbenzene
CID 143785589
(4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane
CID 157215882
(4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 25185317
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 3346801

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?
The IUPAC name of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one (CID 143785560) is (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one is CC1=N/C(=C\c2ccc(-n3cnc(C)c3)cc2)C(=O)N1[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?
The InChIKey is KKDVCEQJDRBWDA-BDQMVGTNSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-15-13-27(14-25-15)21-10-4-18(5-11-21)12-22-23(29)28(17(3)26-22)16(2)19-6-8-20(24)9-7-19/h4-14,16H,1-3H3/b22-12-/t16-/m0/s1.
What are the key properties of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?
(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one has a molecular weight of 388.45 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one is sourced from PubChem (CID 143785560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).