5-cyclohex-2-en-1-yl-1-ethyl-3-[2-(3-fluorocyclohexyl)-2-oxoethyl]-5-methyl-1,3-diazinane-2,4,6-trione

C21H29FN2O4 — CID 153310773

IUPAC5-cyclohex-2-en-1-yl-1-ethyl-3-[2-(3-fluorocyclohexyl)-2-oxoethyl]-5-methyl-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)N(CC(=O)C2CCCC(F)C2)C(=O)C(C)(C2C=CCCC2)C1=O
InChIInChI=1S/C21H29FN2O4/c1-3-23-18(26)21(2,15-9-5-4-6-10-15)19(27)24(20(23)28)13-17(25)14-8-7-11-16(22)12-14/h5,9,14-16H,3-4,6-8,10-13H2,1-2H3
InChIKeySTYXGVHARNTXNH-UHFFFAOYSA-N
MW392.47 g/mol
LogP3.26
Rot. Bonds5

About 5-cyclohex-2-en-1-yl-1-ethyl-3-[2-(3-fluorocyclohexyl)-2-oxoethyl]-5-methyl-1,3-diazinane-2,4,6-trione

5-cyclohex-2-en-1-yl-1-ethyl-3-[2-(3-fluorocyclohexyl)-2-oxoethyl]-5-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 153310773) has the molecular formula C21H29FN2O4 and a molecular weight of 392.47 g/mol. Its IUPAC name is 5-cyclohex-2-en-1-yl-1-ethyl-3-[2-(3-fluorocyclohexyl)-2-oxoethyl]-5-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-cyclohex-2-en-1-yl-1-ethyl-3-[2-(3-fluorocyclohexyl)-2-oxoethyl]-5-methyl-1,3-diazinane-2,4,6-trione
PubChem CID153310773
Molecular FormulaC21H29FN2O4
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name5-cyclohex-2-en-1-yl-1-ethyl-3-[2-(3-fluorocyclohexyl)-2-oxoethyl]-5-methyl-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)N(CC(=O)C2CCCC(F)C2)C(=O)C(C)(C2C=CCCC2)C1=O
InChIInChI=1S/C21H29FN2O4/c1-3-23-18(26)21(2,15-9-5-4-6-10-15)19(27)24(20(23)28)13-17(25)14-8-7-11-16(22)12-14/h5,9,14-16H,3-4,6-8,10-13H2,1-2H3
InChIKeySTYXGVHARNTXNH-UHFFFAOYSA-N
XLogP3.26
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohex-2-en-1-yl-1-ethyl-3-[2-(3-fluorocyclohexyl)-2-oxoethyl]-5-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-cyclohex-2-en-1-yl-1-ethyl-3-[2-(3-fluorocyclohexyl)-2-oxoethyl]-5-methyl-1,3-diazinane-2,4,6-trione (CID 153310773) is 5-cyclohex-2-en-1-yl-1-ethyl-3-[2-(3-fluorocyclohexyl)-2-oxoethyl]-5-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-cyclohex-2-en-1-yl-1-ethyl-3-[2-(3-fluorocyclohexyl)-2-oxoethyl]-5-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-cyclohex-2-en-1-yl-1-ethyl-3-[2-(3-fluorocyclohexyl)-2-oxoethyl]-5-methyl-1,3-diazinane-2,4,6-trione is CCN1C(=O)N(CC(=O)C2CCCC(F)C2)C(=O)C(C)(C2C=CCCC2)C1=O.
What is the InChIKey of 5-cyclohex-2-en-1-yl-1-ethyl-3-[2-(3-fluorocyclohexyl)-2-oxoethyl]-5-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is STYXGVHARNTXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O4/c1-3-23-18(26)21(2,15-9-5-4-6-10-15)19(27)24(20(23)28)13-17(25)14-8-7-11-16(22)12-14/h5,9,14-16H,3-4,6-8,10-13H2,1-2H3.
What are the key properties of 5-cyclohex-2-en-1-yl-1-ethyl-3-[2-(3-fluorocyclohexyl)-2-oxoethyl]-5-methyl-1,3-diazinane-2,4,6-trione?
5-cyclohex-2-en-1-yl-1-ethyl-3-[2-(3-fluorocyclohexyl)-2-oxoethyl]-5-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 392.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohex-2-en-1-yl-1-ethyl-3-[2-(3-fluorocyclohexyl)-2-oxoethyl]-5-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 153310773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).