methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate

C12H14N2O3 — CID 115098763

IUPACmethyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C(C)CN2
InChIInChI=1S/C12H14N2O3/c1-7-6-13-9-4-3-8(12(16)17-2)5-10(9)14-11(7)15/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyABGNAZFJMASBHC-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.47
Rot. Bonds1

About methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate

methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate (PubChem CID 115098763) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
PubChem CID115098763
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C(C)CN2
InChIInChI=1S/C12H14N2O3/c1-7-6-13-9-4-3-8(12(16)17-2)5-10(9)14-11(7)15/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyABGNAZFJMASBHC-UHFFFAOYSA-N
XLogP1.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098831
3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
CID 82790802
methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-8-carboxylate
CID 115098796
iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate
CID 157433888
methyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate
CID 115096761
methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate
CID 102354495
methyl (10R,14S)-14-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate
CID 118287597
methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 57332140
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate
CID 115098815
methyl 2-oxo-3-propyl-1,3-dihydroindole-6-carboxylate
CID 86099334
methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate
CID 12799982
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate?
The IUPAC name of methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate (CID 115098763) is methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate.
What is the SMILES notation for methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate?
The canonical SMILES for methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C(C)CN2.
What is the InChIKey of methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate?
The InChIKey is ABGNAZFJMASBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7-6-13-9-4-3-8(12(16)17-2)5-10(9)14-11(7)15/h3-5,7,13H,6H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate?
methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate is sourced from PubChem (CID 115098763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).