7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione

C19H20FN3O2 — CID 101155743

IUPAC7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione
SMILESO=C1NCC(Cc2ccccc2)N(CCc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C19H20FN3O2/c20-16-8-6-14(7-9-16)10-11-23-17(12-15-4-2-1-3-5-15)13-21-18(24)22-19(23)25/h1-9,17H,10-13H2,(H2,21,22,24,25)
InChIKeyXCPROTTTZNYCAS-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.71
Rot. Bonds5

About 7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione

7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione (PubChem CID 101155743) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is 7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione.

Molecular Properties

Compound Name7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione
PubChem CID101155743
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione
SMILESO=C1NCC(Cc2ccccc2)N(CCc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C19H20FN3O2/c20-16-8-6-14(7-9-16)10-11-23-17(12-15-4-2-1-3-5-15)13-21-18(24)22-19(23)25/h1-9,17H,10-13H2,(H2,21,22,24,25)
InChIKeyXCPROTTTZNYCAS-UHFFFAOYSA-N
XLogP2.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione
CID 101155739
(5R)-5-benzyl-1-methylimidazolidin-2-one
CID 95426077
(5S)-5-benzyl-1-methylimidazolidin-2-one
CID 95426078
1-[2-(3-fluorophenyl)ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
CID 73319655
(6S)-6-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione
CID 45281007
4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one
CID 141215128
(5S)-5-benzyl-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione
CID 53301749
(4R)-4-ethyl-1-(2-phenylethyl)azetidin-2-one
CID 135071116
(6S)-6-(4-fluorophenyl)-4-(2-phenylethyl)morpholin-3-one
CID 15982290
6-benzyl-1-(cyclohexylmethyl)piperazine-2,3-dione
CID 73319659
(5S,8aS)-5-benzyl-1-(2-phenylethyl)spiro[5,7,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,1'-cyclopentane]-2,6-dione
CID 71762950
6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione
CID 73319651

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione?
The IUPAC name of 7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione (CID 101155743) is 7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione.
What is the SMILES notation for 7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione?
The canonical SMILES for 7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione is O=C1NCC(Cc2ccccc2)N(CCc2ccc(F)cc2)C(=O)N1.
What is the InChIKey of 7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione?
The InChIKey is XCPROTTTZNYCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2/c20-16-8-6-14(7-9-16)10-11-23-17(12-15-4-2-1-3-5-15)13-21-18(24)22-19(23)25/h1-9,17H,10-13H2,(H2,21,22,24,25).
What are the key properties of 7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione?
7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione has a molecular weight of 341.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione is sourced from PubChem (CID 101155743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).