(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione

C23H17FN2O3 — CID 1258839

IUPAC(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/c1cccc2ccccc12
InChIInChI=1S/C23H17FN2O3/c24-18-10-8-15(9-11-18)12-13-26-22(28)20(21(27)25-23(26)29)14-17-6-3-5-16-4-1-2-7-19(16)17/h1-11,14H,12-13H2,(H,25,27,29)/b20-14+
InChIKeySOOHHFKPYUPHAX-XSFVSMFZSA-N
MW388.40 g/mol
LogP3.68
Rot. Bonds4

About (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione

(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 1258839) has the molecular formula C23H17FN2O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID1258839
Molecular FormulaC23H17FN2O3
Molecular Weight388.40 g/mol
Exact Mass388.12
IUPAC Name(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/c1cccc2ccccc12
InChIInChI=1S/C23H17FN2O3/c24-18-10-8-15(9-11-18)12-13-26-22(28)20(21(27)25-23(26)29)14-17-6-3-5-16-4-1-2-7-19(16)17/h1-11,14H,12-13H2,(H,25,27,29)/b20-14+
InChIKeySOOHHFKPYUPHAX-XSFVSMFZSA-N
XLogP3.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.68
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'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 1258839) is (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/c1cccc2ccccc12.
What is the InChIKey of (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is SOOHHFKPYUPHAX-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H17FN2O3/c24-18-10-8-15(9-11-18)12-13-26-22(28)20(21(27)25-23(26)29)14-17-6-3-5-16-4-1-2-7-19(16)17/h1-11,14H,12-13H2,(H,25,27,29)/b20-14+.
What are the key properties of (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione?
(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 388.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1258839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).