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

C20H14FN3O3 — CID 3579251

IUPAC1-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCn1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21
InChIInChI=1S/C20H14FN3O3/c1-23-11-12(13-6-2-4-8-16(13)23)10-14-18(25)22-20(27)24(19(14)26)17-9-5-3-7-15(17)21/h2-11H,1H3,(H,22,25,27)
InChIKeyIWDRLSAIPANVME-UHFFFAOYSA-N
MW363.35 g/mol
LogP2.98
Rot. Bonds2

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

1-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3579251) has the molecular formula C20H14FN3O3 and a molecular weight of 363.35 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3579251
Molecular FormulaC20H14FN3O3
Molecular Weight363.35 g/mol
Exact Mass363.10
IUPAC Name1-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCn1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21
InChIInChI=1S/C20H14FN3O3/c1-23-11-12(13-6-2-4-8-16(13)23)10-14-18(25)22-20(27)24(19(14)26)17-9-5-3-7-15(17)21/h2-11H,1H3,(H,22,25,27)
InChIKeyIWDRLSAIPANVME-UHFFFAOYSA-N
XLogP2.98
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.98
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-1-(2,3-dichlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1305062
(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2221161
2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 1366595
1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3728484
1-(2-fluorophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2898698
(5Z)-1-(3-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 990096
1-(2-fluorophenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 703498
5-[(1-methylindol-3-yl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1410188
1-(2-fluorophenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1277589
(5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5291613
ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1341368
(5Z)-1-(2-fluorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1337491

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3579251) is 1-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cn1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21.
What is the InChIKey of 1-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is IWDRLSAIPANVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3/c1-23-11-12(13-6-2-4-8-16(13)23)10-14-18(25)22-20(27)24(19(14)26)17-9-5-3-7-15(17)21/h2-11H,1H3,(H,22,25,27).
What are the key properties of 1-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 363.35 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3579251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).