5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione

C26H17FN2O3 — CID 3726481

IUPAC5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)C1=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H17FN2O3/c27-19-11-9-16(10-12-19)15-29-25(31)23(24(30)28-26(29)32)14-22-20-7-3-1-5-17(20)13-18-6-2-4-8-21(18)22/h1-14H,15H2,(H,28,30,32)
InChIKeyMITBNHLVQVZGDQ-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.79
Rot. Bonds3

About 5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione

5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 3726481) has the molecular formula C26H17FN2O3 and a molecular weight of 424.43 g/mol. Its IUPAC name is 5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID3726481
Molecular FormulaC26H17FN2O3
Molecular Weight424.43 g/mol
Exact Mass424.12
IUPAC Name5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)C1=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H17FN2O3/c27-19-11-9-16(10-12-19)15-29-25(31)23(24(30)28-26(29)32)14-22-20-7-3-1-5-17(20)13-18-6-2-4-8-21(18)22/h1-14H,15H2,(H,28,30,32)
InChIKeyMITBNHLVQVZGDQ-UHFFFAOYSA-N
XLogP4.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione
CID 1375979
5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 1356679
1-[(4-fluorophenyl)methyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2870608
(5Z)-3-[(4-fluorophenyl)methyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]imidazolidine-2,4-dione
CID 126025178
(5Z)-1-[(4-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 873297
(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126155150
(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 7370822
1-benzyl-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1400158
(5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2272356
2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1332850
1-[(4-methoxyphenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3305357
1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4561290

Frequently Asked Questions

What is the IUPAC name of 5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 3726481) is 5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)C1=Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of 5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is MITBNHLVQVZGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN2O3/c27-19-11-9-16(10-12-19)15-29-25(31)23(24(30)28-26(29)32)14-22-20-7-3-1-5-17(20)13-18-6-2-4-8-21(18)22/h1-14H,15H2,(H,28,30,32).
What are the key properties of 5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 424.43 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3726481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).