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

C27H18FN3O6 — CID 3453860

IUPAC5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H18FN3O6/c1-37-22-11-10-15(12-16(22)14-30-24(33)17-6-2-3-7-18(17)25(30)34)13-19-23(32)29-27(36)31(26(19)35)21-9-5-4-8-20(21)28/h2-13H,14H2,1H3,(H,29,32,36)
InChIKeyPEAXRAADWHSNCY-UHFFFAOYSA-N
MW499.45 g/mol
LogP3.30
Rot. Bonds5

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

5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3453860) has the molecular formula C27H18FN3O6 and a molecular weight of 499.45 g/mol. Its IUPAC name is 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID3453860
Molecular FormulaC27H18FN3O6
Molecular Weight499.45 g/mol
Exact Mass499.12
IUPAC Name5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H18FN3O6/c1-37-22-11-10-15(12-16(22)14-30-24(33)17-6-2-3-7-18(17)25(30)34)13-19-23(32)29-27(36)31(26(19)35)21-9-5-4-8-20(21)28/h2-13H,14H2,1H3,(H,29,32,36)
InChIKeyPEAXRAADWHSNCY-UHFFFAOYSA-N
XLogP3.30
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3848465
5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1415166
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4871632
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1395340
1-(2-fluorophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2898698
(5E)-1-(2-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341958
(5Z)-1-(2-fluorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1337491
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 1336989
1-(4-chlorophenyl)-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3789467
(5E)-1-(4-fluorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1359636
5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2849948
5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 6820045

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 3453860) is 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is PEAXRAADWHSNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FN3O6/c1-37-22-11-10-15(12-16(22)14-30-24(33)17-6-2-3-7-18(17)25(30)34)13-19-23(32)29-27(36)31(26(19)35)21-9-5-4-8-20(21)28/h2-13H,14H2,1H3,(H,29,32,36).
What are the key properties of 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 499.45 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3453860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).