ethyl 2-(7-benzyl-9a-methyl-1,3-dioxo-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-2-yl)acetate

C19H25N3O4 — CID 132937261

IUPACethyl 2-(7-benzyl-9a-methyl-1,3-dioxo-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)N2CCN(Cc3ccccc3)CCC2(C)C1=O
InChIInChI=1S/C19H25N3O4/c1-3-26-16(23)14-21-17(24)19(2)9-10-20(11-12-22(19)18(21)25)13-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3
InChIKeyCJQFKSOARUCSKG-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.48
Rot. Bonds5

About ethyl 2-(7-benzyl-9a-methyl-1,3-dioxo-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-2-yl)acetate

ethyl 2-(7-benzyl-9a-methyl-1,3-dioxo-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-2-yl)acetate (PubChem CID 132937261) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl 2-(7-benzyl-9a-methyl-1,3-dioxo-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-benzyl-9a-methyl-1,3-dioxo-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-2-yl)acetate
PubChem CID132937261
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nameethyl 2-(7-benzyl-9a-methyl-1,3-dioxo-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)N2CCN(Cc3ccccc3)CCC2(C)C1=O
InChIInChI=1S/C19H25N3O4/c1-3-26-16(23)14-21-17(24)19(2)9-10-20(11-12-22(19)18(21)25)13-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3
InChIKeyCJQFKSOARUCSKG-UHFFFAOYSA-N
XLogP1.48
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[3-(3-methylbenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate
CID 2765714
Ethyl 2-[3-(2-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate
CID 2767595
Ethyl 2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)acetate
CID 2767604
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 8850426
Ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate
CID 3155071
Ethyl 2-[3-[(2-methylphenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 10518587
Ethyl 2-[2,4,5-trioxo-3-(2-phenylethyl)imidazolidin-1-yl]acetate
CID 10780802
tert-butyl 2-[(4S,9aR)-4-benzyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-7,8,9,9a-tetrahydro-4H-pyrrolo[1,2-a][1,3,5]triazepin-1-yl]acetate
CID 44417501
7-[(2,5-Difluorophenyl)methyl]-1-(2-methoxyethyl)-3-methyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 124072216
Ethyl 2-[3-[(4-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 10686224
7-Benzyl-9a-methyl-2-(2-morpholin-4-ylethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione
CID 132937259
7-Benzyl-2-butyl-9a-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione
CID 132937260

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-benzyl-9a-methyl-1,3-dioxo-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-2-yl)acetate?
The IUPAC name of ethyl 2-(7-benzyl-9a-methyl-1,3-dioxo-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-2-yl)acetate (CID 132937261) is ethyl 2-(7-benzyl-9a-methyl-1,3-dioxo-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(7-benzyl-9a-methyl-1,3-dioxo-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-2-yl)acetate?
The canonical SMILES for ethyl 2-(7-benzyl-9a-methyl-1,3-dioxo-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-2-yl)acetate is CCOC(=O)CN1C(=O)N2CCN(Cc3ccccc3)CCC2(C)C1=O.
What is the InChIKey of ethyl 2-(7-benzyl-9a-methyl-1,3-dioxo-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-2-yl)acetate?
The InChIKey is CJQFKSOARUCSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-3-26-16(23)14-21-17(24)19(2)9-10-20(11-12-22(19)18(21)25)13-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3.
What are the key properties of ethyl 2-(7-benzyl-9a-methyl-1,3-dioxo-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-2-yl)acetate?
ethyl 2-(7-benzyl-9a-methyl-1,3-dioxo-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-2-yl)acetate has a molecular weight of 359.43 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-benzyl-9a-methyl-1,3-dioxo-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-2-yl)acetate is sourced from PubChem (CID 132937261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).