(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

C22H20FN3O3 — CID 21233806

IUPAC(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc(N3CCCC3)cc2F)C1=O
InChIInChI=1S/C22H20FN3O3/c1-14-6-2-3-7-19(14)26-21(28)17(20(27)24-22(26)29)12-15-8-9-16(13-18(15)23)25-10-4-5-11-25/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,24,27,29)/b17-12-
InChIKeyDIHNVJPMIWVOGB-ATVHPVEESA-N
MW393.42 g/mol
LogP3.40
Rot. Bonds3

About (5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 21233806) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is (5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID21233806
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc(N3CCCC3)cc2F)C1=O
InChIInChI=1S/C22H20FN3O3/c1-14-6-2-3-7-19(14)26-21(28)17(20(27)24-22(26)29)12-15-8-9-16(13-18(15)23)25-10-4-5-11-25/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,24,27,29)/b17-12-
InChIKeyDIHNVJPMIWVOGB-ATVHPVEESA-N
XLogP3.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2481172
(5E)-1-(2,3-dichlorophenyl)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126103879
(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21378127
(5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126082050
(5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126401054
(5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 124550474
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2288321
4-[2,5-dimethyl-3-[(Z)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 6216391
(5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126104937
(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377514
(5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-methylimidazolidine-2,4-dione
CID 126200336
(5E)-1-(3,4-dimethylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126114509

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 21233806) is (5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc(N3CCCC3)cc2F)C1=O.
What is the InChIKey of (5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is DIHNVJPMIWVOGB-ATVHPVEESA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-14-6-2-3-7-19(14)26-21(28)17(20(27)24-22(26)29)12-15-8-9-16(13-18(15)23)25-10-4-5-11-25/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,24,27,29)/b17-12-.
What are the key properties of (5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 393.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21233806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).