N-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

C24H24FN5O3 — CID 67067349

IUPACN-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NN2CCCN(c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H24FN5O3/c1-17-15-28(16-26-17)21-10-4-18(14-22(21)33-2)5-11-23(31)27-30-13-3-12-29(24(30)32)20-8-6-19(25)7-9-20/h4-11,14-16H,3,12-13H2,1-2H3,(H,27,31)
InChIKeyUTGIJZNXIVERNM-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.71
Rot. Bonds6

About N-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

N-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (PubChem CID 67067349) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
PubChem CID67067349
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC NameN-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NN2CCCN(c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H24FN5O3/c1-17-15-28(16-26-17)21-10-4-18(14-22(21)33-2)5-11-23(31)27-30-13-3-12-29(24(30)32)20-8-6-19(25)7-9-20/h4-11,14-16H,3,12-13H2,1-2H3,(H,27,31)
InChIKeyUTGIJZNXIVERNM-UHFFFAOYSA-N
XLogP3.71
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide
CID 66839382
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
N-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide
CID 71256360
4-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
CID 67067291
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate
CID 86615141
N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960853
N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 123962202
N'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide
CID 74401540
(E)-1-[4-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-(4-fluorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
CID 160919993
N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66961577

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (CID 67067349) is N-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is COc1cc(C=CC(=O)NN2CCCN(c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is UTGIJZNXIVERNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-17-15-28(16-26-17)21-10-4-18(14-22(21)33-2)5-11-23(31)27-30-13-3-12-29(24(30)32)20-8-6-19(25)7-9-20/h4-11,14-16H,3,12-13H2,1-2H3,(H,27,31).
What are the key properties of N-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
N-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 449.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 67067349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).