5-cyclopentyl-1-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione

C19H23FN2O4 — CID 138510243

IUPAC5-cyclopentyl-1-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESC=C(F)/C=C\C=C\C(=O)CN1C(=O)N(C)C(=O)C(C)(C2CCCC2)C1=O
InChIInChI=1S/C19H23FN2O4/c1-13(20)8-4-7-11-15(23)12-22-17(25)19(2,14-9-5-6-10-14)16(24)21(3)18(22)26/h4,7-8,11,14H,1,5-6,9-10,12H2,2-3H3/b8-4-,11-7+
InChIKeyBPAQJLDEVWRJTG-USRDNGHPSA-N
MW362.40 g/mol
LogP2.77
Rot. Bonds6

About 5-cyclopentyl-1-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione

5-cyclopentyl-1-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 138510243) has the molecular formula C19H23FN2O4 and a molecular weight of 362.40 g/mol. Its IUPAC name is 5-cyclopentyl-1-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-cyclopentyl-1-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID138510243
Molecular FormulaC19H23FN2O4
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name5-cyclopentyl-1-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESC=C(F)/C=C\C=C\C(=O)CN1C(=O)N(C)C(=O)C(C)(C2CCCC2)C1=O
InChIInChI=1S/C19H23FN2O4/c1-13(20)8-4-7-11-15(23)12-22-17(25)19(2,14-9-5-6-10-14)16(24)21(3)18(22)26/h4,7-8,11,14H,1,5-6,9-10,12H2,2-3H3/b8-4-,11-7+
InChIKeyBPAQJLDEVWRJTG-USRDNGHPSA-N
XLogP2.77
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-cyclopentyl-1-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-cyclopentyl-1-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione (CID 138510243) is 5-cyclopentyl-1-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-cyclopentyl-1-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-cyclopentyl-1-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione is C=C(F)/C=C\C=C\C(=O)CN1C(=O)N(C)C(=O)C(C)(C2CCCC2)C1=O.
What is the InChIKey of 5-cyclopentyl-1-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is BPAQJLDEVWRJTG-USRDNGHPSA-N. The full InChI is InChI=1S/C19H23FN2O4/c1-13(20)8-4-7-11-15(23)12-22-17(25)19(2,14-9-5-6-10-14)16(24)21(3)18(22)26/h4,7-8,11,14H,1,5-6,9-10,12H2,2-3H3/b8-4-,11-7+.
What are the key properties of 5-cyclopentyl-1-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione?
5-cyclopentyl-1-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 362.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-1-[(3E,5Z)-7-fluoro-2-oxoocta-3,5,7-trienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 138510243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).