5-(cyclohexen-1-yl)-1-ethyl-3-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-5-methyl-1,3-diazinane-2,4,6-trione

C21H25FN2O4 — CID 138510089

IUPAC5-(cyclohexen-1-yl)-1-ethyl-3-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-5-methyl-1,3-diazinane-2,4,6-trione
SMILESC=C(F)/C=C\C=C\C(=O)CN1C(=O)N(CC)C(=O)C(C)(C2=CCCCC2)C1=O
InChIInChI=1S/C21H25FN2O4/c1-4-23-18(26)21(3,16-11-6-5-7-12-16)19(27)24(20(23)28)14-17(25)13-9-8-10-15(2)22/h8-11,13H,2,4-7,12,14H2,1,3H3/b10-8-,13-9+
InChIKeyQZDIPROPXVVURB-KKCPJAHZSA-N
MW388.44 g/mol
LogP3.47
Rot. Bonds7

About 5-(cyclohexen-1-yl)-1-ethyl-3-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-5-methyl-1,3-diazinane-2,4,6-trione

5-(cyclohexen-1-yl)-1-ethyl-3-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-5-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 138510089) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-1-ethyl-3-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-5-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-1-ethyl-3-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-5-methyl-1,3-diazinane-2,4,6-trione
PubChem CID138510089
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name5-(cyclohexen-1-yl)-1-ethyl-3-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-5-methyl-1,3-diazinane-2,4,6-trione
SMILESC=C(F)/C=C\C=C\C(=O)CN1C(=O)N(CC)C(=O)C(C)(C2=CCCCC2)C1=O
InChIInChI=1S/C21H25FN2O4/c1-4-23-18(26)21(3,16-11-6-5-7-12-16)19(27)24(20(23)28)14-17(25)13-9-8-10-15(2)22/h8-11,13H,2,4-7,12,14H2,1,3H3/b10-8-,13-9+
InChIKeyQZDIPROPXVVURB-KKCPJAHZSA-N
XLogP3.47
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.47
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexen-1-yl)-1-ethyl-3-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-5-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(cyclohexen-1-yl)-1-ethyl-3-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-5-methyl-1,3-diazinane-2,4,6-trione (CID 138510089) is 5-(cyclohexen-1-yl)-1-ethyl-3-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-5-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(cyclohexen-1-yl)-1-ethyl-3-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-5-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(cyclohexen-1-yl)-1-ethyl-3-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-5-methyl-1,3-diazinane-2,4,6-trione is C=C(F)/C=C\C=C\C(=O)CN1C(=O)N(CC)C(=O)C(C)(C2=CCCCC2)C1=O.
What is the InChIKey of 5-(cyclohexen-1-yl)-1-ethyl-3-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-5-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is QZDIPROPXVVURB-KKCPJAHZSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-4-23-18(26)21(3,16-11-6-5-7-12-16)19(27)24(20(23)28)14-17(25)13-9-8-10-15(2)22/h8-11,13H,2,4-7,12,14H2,1,3H3/b10-8-,13-9+.
What are the key properties of 5-(cyclohexen-1-yl)-1-ethyl-3-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-5-methyl-1,3-diazinane-2,4,6-trione?
5-(cyclohexen-1-yl)-1-ethyl-3-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-5-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 388.44 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-1-ethyl-3-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-5-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 138510089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).