ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate

C14H16N2O4 — CID 40961208

IUPACethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1C[C@@H](C)C(=O)Nc2ccccc21
InChIInChI=1S/C14H16N2O4/c1-3-20-14(19)13(18)16-8-9(2)12(17)15-10-6-4-5-7-11(10)16/h4-7,9H,3,8H2,1-2H3,(H,15,17)/t9-/m1/s1
InChIKeyPWCDKGOFXZOYHA-SECBINFHSA-N
MW276.29 g/mol
LogP1.17
Rot. Bonds1

About ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate

ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate (PubChem CID 40961208) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate
PubChem CID40961208
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Nameethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1C[C@@H](C)C(=O)Nc2ccccc21
InChIInChI=1S/C14H16N2O4/c1-3-20-14(19)13(18)16-8-9(2)12(17)15-10-6-4-5-7-11(10)16/h4-7,9H,3,8H2,1-2H3,(H,15,17)/t9-/m1/s1
InChIKeyPWCDKGOFXZOYHA-SECBINFHSA-N
XLogP1.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate with MolForge

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Related Compounds

3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 20896294
5-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 20898925
(3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 124587721
2-(3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid
CID 119994276
3-methyl-5-(pyridine-3-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 43837352
(3S)-3-methyl-5-(2-quinolin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 124623018
(3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 143013487
5-(3,5-difluoropyridine-2-carbonyl)-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 126811862
1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone
CID 715888
3-methyl-5-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 126775856
5-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 111519549
(3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 118076604

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate (CID 40961208) is ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate is CCOC(=O)C(=O)N1C[C@@H](C)C(=O)Nc2ccccc21.
What is the InChIKey of ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate?
The InChIKey is PWCDKGOFXZOYHA-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-20-14(19)13(18)16-8-9(2)12(17)15-10-6-4-5-7-11(10)16/h4-7,9H,3,8H2,1-2H3,(H,15,17)/t9-/m1/s1.
What are the key properties of ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate?
ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate has a molecular weight of 276.29 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate is sourced from PubChem (CID 40961208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).