(3-benzyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl) 2,2-dimethylpropanoate

C21H24N2O3 — CID 142666171

IUPAC(3-benzyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)CNC(Cc1ccccc1)C(=O)N2
InChIInChI=1S/C21H24N2O3/c1-21(2,3)20(25)26-16-9-10-17-15(12-16)13-22-18(19(24)23-17)11-14-7-5-4-6-8-14/h4-10,12,18,22H,11,13H2,1-3H3,(H,23,24)
InChIKeyGIOKNYOZTQTKCT-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.29
Rot. Bonds3

About (3-benzyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl) 2,2-dimethylpropanoate

(3-benzyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl) 2,2-dimethylpropanoate (PubChem CID 142666171) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3-benzyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-benzyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl) 2,2-dimethylpropanoate
PubChem CID142666171
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3-benzyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)CNC(Cc1ccccc1)C(=O)N2
InChIInChI=1S/C21H24N2O3/c1-21(2,3)20(25)26-16-9-10-17-15(12-16)13-22-18(19(24)23-17)11-14-7-5-4-6-8-14/h4-10,12,18,22H,11,13H2,1-3H3,(H,23,24)
InChIKeyGIOKNYOZTQTKCT-UHFFFAOYSA-N
XLogP3.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
CID 91042710
methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate
CID 102354495
(5S)-5-benzylpyrrolidine-2,4-dione
CID 82404721
methyl 5-benzyl-6-oxopiperazine-2-carboxylate
CID 13057028
(2S)-2-benzyl-N-hydroxy-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 16660851
9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate
CID 154023588
(5S)-5-benzylimidazolidin-4-one
CID 174267947
(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-2-yl) acetate
CID 10754296
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
methyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate
CID 13057035
(3R)-3-benzyl-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide
CID 142671881
1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one
CID 70982269

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl) 2,2-dimethylpropanoate?
The IUPAC name of (3-benzyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl) 2,2-dimethylpropanoate (CID 142666171) is (3-benzyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-benzyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-benzyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)CNC(Cc1ccccc1)C(=O)N2.
What is the InChIKey of (3-benzyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl) 2,2-dimethylpropanoate?
The InChIKey is GIOKNYOZTQTKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-21(2,3)20(25)26-16-9-10-17-15(12-16)13-22-18(19(24)23-17)11-14-7-5-4-6-8-14/h4-10,12,18,22H,11,13H2,1-3H3,(H,23,24).
What are the key properties of (3-benzyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl) 2,2-dimethylpropanoate?
(3-benzyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl) 2,2-dimethylpropanoate has a molecular weight of 352.43 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 142666171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).