1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one

C25H23FN4O2 — CID 58217988

IUPAC1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one
SMILESCc1cn(-c2ccc(/C(=N\O)c3cccn(C(C)c4ccc(F)cc4)c3=O)cc2C)cn1
InChIInChI=1S/C25H23FN4O2/c1-16-13-20(8-11-23(16)29-14-17(2)27-15-29)24(28-32)22-5-4-12-30(25(22)31)18(3)19-6-9-21(26)10-7-19/h4-15,18,32H,1-3H3/b28-24+
InChIKeyDHRRRVYQTOJCOC-ZZIIXHQDSA-N
MW430.48 g/mol
LogP4.63
Rot. Bonds5

About 1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one

1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one (PubChem CID 58217988) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one
PubChem CID58217988
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one
SMILESCc1cn(-c2ccc(/C(=N\O)c3cccn(C(C)c4ccc(F)cc4)c3=O)cc2C)cn1
InChIInChI=1S/C25H23FN4O2/c1-16-13-20(8-11-23(16)29-14-17(2)27-15-29)24(28-32)22-5-4-12-30(25(22)31)18(3)19-6-9-21(26)10-7-19/h4-15,18,32H,1-3H3/b28-24+
InChIKeyDHRRRVYQTOJCOC-ZZIIXHQDSA-N
XLogP4.63
TPSA72.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one
CID 76705799
1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione
CID 58217855
1-[2-[tert-butyl(methyl)silyl]oxy-1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one
CID 172958299
1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione
CID 88955380
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70271003
methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate
CID 58217862
2-[1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one
CID 58218038
5-(4-fluorophenyl)-3-[hydroxy-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)propyl]pyridin-2-one;5-(4-fluorophenyl)-3-[3-methyl-4-(4-methylimidazol-1-yl)benzoyl]-1-[1-(3,4,5-trifluorophenyl)propyl]pyridin-2-one
CID 159539860
5-chloro-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
CID 70271783
methyl 5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(4-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate
CID 159516626
6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
CID 58122343
1-[1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenoxy]-6-oxopyridine-3-carbaldehyde
CID 88955333

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one?
The IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one (CID 58217988) is 1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one.
What is the SMILES notation for 1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one?
The canonical SMILES for 1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one is Cc1cn(-c2ccc(/C(=N\O)c3cccn(C(C)c4ccc(F)cc4)c3=O)cc2C)cn1.
What is the InChIKey of 1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one?
The InChIKey is DHRRRVYQTOJCOC-ZZIIXHQDSA-N. The full InChI is InChI=1S/C25H23FN4O2/c1-16-13-20(8-11-23(16)29-14-17(2)27-15-29)24(28-32)22-5-4-12-30(25(22)31)18(3)19-6-9-21(26)10-7-19/h4-15,18,32H,1-3H3/b28-24+.
What are the key properties of 1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one?
1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one has a molecular weight of 430.48 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one is sourced from PubChem (CID 58217988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).