benzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate

C23H19N3O4 — CID 102579726

IUPACbenzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate
SMILESO=C(CN1C(=O)NC(=O)N(c2ccccc2)c2ccccc21)OCc1ccccc1
InChIInChI=1S/C23H19N3O4/c27-21(30-16-17-9-3-1-4-10-17)15-25-19-13-7-8-14-20(19)26(23(29)24-22(25)28)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,24,28,29)
InChIKeyYCAXRYFBWWVUAA-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.22
Rot. Bonds5

About benzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate

benzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate (PubChem CID 102579726) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is benzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate
PubChem CID102579726
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Namebenzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate
SMILESO=C(CN1C(=O)NC(=O)N(c2ccccc2)c2ccccc21)OCc1ccccc1
InChIInChI=1S/C23H19N3O4/c27-21(30-16-17-9-3-1-4-10-17)15-25-19-13-7-8-14-20(19)26(23(29)24-22(25)28)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,24,28,29)
InChIKeyYCAXRYFBWWVUAA-UHFFFAOYSA-N
XLogP4.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617485
benzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate
CID 70107223
benzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate
CID 13499444
[4-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]oxymethyl]phenyl]methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 42967491
benzyl 2-(5,6-dimethoxy-2-oxo-3H-indol-1-yl)acetate
CID 54289473
(4-phenylphenyl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7794225
(4-methylphenyl)methyl 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708264
benzyl 2-methylsulfanylacetate
CID 89146896
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
benzyl 2-aminoacetate
CID 122130027
benzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate
CID 54308760
benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate
CID 1310453

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate?
The IUPAC name of benzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate (CID 102579726) is benzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate.
What is the SMILES notation for benzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate?
The canonical SMILES for benzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate is O=C(CN1C(=O)NC(=O)N(c2ccccc2)c2ccccc21)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate?
The InChIKey is YCAXRYFBWWVUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c27-21(30-16-17-9-3-1-4-10-17)15-25-19-13-7-8-14-20(19)26(23(29)24-22(25)28)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,24,28,29).
What are the key properties of benzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate?
benzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate has a molecular weight of 401.42 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate is sourced from PubChem (CID 102579726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).