1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione

C20H27FN4O4 — CID 70207167

IUPAC1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(F)ccc1N1CCN(CCCN2C(=O)NC(=O)C(C)(C)C2=O)CC1
InChIInChI=1S/C20H27FN4O4/c1-20(2)17(26)22-19(28)25(18(20)27)8-4-7-23-9-11-24(12-10-23)15-6-5-14(21)13-16(15)29-3/h5-6,13H,4,7-12H2,1-3H3,(H,22,26,28)
InChIKeyBTVOSKCNOBVGLP-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.45
Rot. Bonds6

About 1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione

1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 70207167) has the molecular formula C20H27FN4O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID70207167
Molecular FormulaC20H27FN4O4
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Name1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(F)ccc1N1CCN(CCCN2C(=O)NC(=O)C(C)(C)C2=O)CC1
InChIInChI=1S/C20H27FN4O4/c1-20(2)17(26)22-19(28)25(18(20)27)8-4-7-23-9-11-24(12-10-23)15-6-5-14(21)13-16(15)29-3/h5-6,13H,4,7-12H2,1-3H3,(H,22,26,28)
InChIKeyBTVOSKCNOBVGLP-UHFFFAOYSA-N
XLogP1.45
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 70202309
2-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 10692180
3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 69079694
1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione
CID 11502029
1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 11440314
6-fluoro-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-indol-2-one
CID 10644504
5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 69075403
2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11190585
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11575967
3-(cyclopropylmethylamino)-1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione;hydrochloride
CID 69439841
(5Z)-5-[(3-methoxyphenyl)methylidene]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]imidazolidine-2,4-dione;hydrochloride
CID 158616434

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione (CID 70207167) is 1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione is COc1cc(F)ccc1N1CCN(CCCN2C(=O)NC(=O)C(C)(C)C2=O)CC1.
What is the InChIKey of 1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is BTVOSKCNOBVGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O4/c1-20(2)17(26)22-19(28)25(18(20)27)8-4-7-23-9-11-24(12-10-23)15-6-5-14(21)13-16(15)29-3/h5-6,13H,4,7-12H2,1-3H3,(H,22,26,28).
What are the key properties of 1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 406.46 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 70207167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).