(5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C22H16FN3O4 — CID 1323564

IUPAC(5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-n2cccc2/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H16FN3O4/c1-30-18-10-8-15(9-11-18)25-12-2-3-17(25)13-19-20(27)24-22(29)26(21(19)28)16-6-4-14(23)5-7-16/h2-13H,1H3,(H,24,27,29)/b19-13-
InChIKeyIMKXIFUDFAVCJT-UYRXBGFRSA-N
MW405.39 g/mol
LogP3.29
Rot. Bonds4

About (5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1323564) has the molecular formula C22H16FN3O4 and a molecular weight of 405.39 g/mol. Its IUPAC name is (5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1323564
Molecular FormulaC22H16FN3O4
Molecular Weight405.39 g/mol
Exact Mass405.11
IUPAC Name(5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-n2cccc2/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H16FN3O4/c1-30-18-10-8-15(9-11-18)25-12-2-3-17(25)13-19-20(27)24-22(29)26(21(19)28)16-6-4-14(23)5-7-16/h2-13H,1H3,(H,24,27,29)/b19-13-
InChIKeyIMKXIFUDFAVCJT-UYRXBGFRSA-N
XLogP3.29
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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

4-[2-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 4270446
(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 7345993
1-(4-methoxyphenyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1359612
(5E)-1-phenyl-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6228822
(5Z)-1-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 916256
(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2281301
(5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126174051
(5E)-1-(4-methoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021626
5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1341940
(5Z)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2289453
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126235570
1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73264448

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1323564) is (5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(-n2cccc2/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of (5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is IMKXIFUDFAVCJT-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H16FN3O4/c1-30-18-10-8-15(9-11-18)25-12-2-3-17(25)13-19-20(27)24-22(29)26(21(19)28)16-6-4-14(23)5-7-16/h2-13H,1H3,(H,24,27,29)/b19-13-.
What are the key properties of (5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 405.39 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1323564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).