1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione

C24H22FN5O3 — CID 74401895

IUPAC1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione
SMILES[H]/N=C1\C(=Cc2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)NC(=O)N1C(C)c1ccc(F)cc1
InChIInChI=1S/C24H22FN5O3/c1-14-12-29(13-27-14)20-9-4-16(11-21(20)33-3)10-19-22(26)30(24(32)28-23(19)31)15(2)17-5-7-18(25)8-6-17/h4-13,15,26H,1-3H3,(H,28,31,32)/b19-10?,26-22+
InChIKeyWZUQMQJGROLPOX-LGFRAFAISA-N
MW447.47 g/mol
LogP4.00
Rot. Bonds5

About 1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione

1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione (PubChem CID 74401895) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione
PubChem CID74401895
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione
SMILES[H]/N=C1\C(=Cc2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)NC(=O)N1C(C)c1ccc(F)cc1
InChIInChI=1S/C24H22FN5O3/c1-14-12-29(13-27-14)20-9-4-16(11-21(20)33-3)10-19-22(26)30(24(32)28-23(19)31)15(2)17-5-7-18(25)8-6-17/h4-13,15,26H,1-3H3,(H,28,31,32)/b19-10?,26-22+
InChIKeyWZUQMQJGROLPOX-LGFRAFAISA-N
XLogP4.00
TPSA100.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one
CID 74402306
2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
CID 91298223
(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
(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
(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
(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
(5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
CID 135869393
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;hydrate;hydrobromide
CID 16725527
(4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one
CID 25184856
1-[1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenoxy]-6-oxopyridine-3-carbaldehyde
CID 88955333
1-[1-(4-fluorophenyl)-2-methylpropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66961778
(4Z)-1-benzyl-5-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-2-one
CID 25184128

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione?
The IUPAC name of 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) is 1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione is [H]/N=C1\C(=Cc2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)NC(=O)N1C(C)c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione?
The InChIKey is WZUQMQJGROLPOX-LGFRAFAISA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-14-12-29(13-27-14)20-9-4-16(11-21(20)33-3)10-19-22(26)30(24(32)28-23(19)31)15(2)17-5-7-18(25)8-6-17/h4-13,15,26H,1-3H3,(H,28,31,32)/b19-10?,26-22+.
What are the key properties of 1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione?
1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione has a molecular weight of 447.47 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 74401895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).