ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate

C24H24N4O5 — CID 55388547

IUPACethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C24H24N4O5/c1-3-32-24(31)22-15(2)25-16-8-4-5-9-17(16)26-23(22)27-20(29)12-13-28-18-10-6-7-11-19(18)33-14-21(28)30/h4-11,25H,3,12-14H2,1-2H3,(H,26,27,29)
InChIKeyBKWBMRKFHXYKOP-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.91
Rot. Bonds5

About ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate

ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 55388547) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID55388547
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Nameethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C24H24N4O5/c1-3-32-24(31)22-15(2)25-16-8-4-5-9-17(16)26-23(22)27-20(29)12-13-28-18-10-6-7-11-19(18)33-14-21(28)30/h4-11,25H,3,12-14H2,1-2H3,(H,26,27,29)
InChIKeyBKWBMRKFHXYKOP-UHFFFAOYSA-N
XLogP2.91
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55371049
ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate
CID 9228361
N-(4-ethoxyphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191726
ethyl 4-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55339937
N-(2-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191658
N-(2-ethoxy-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 87027116
diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate
CID 11973529
N-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119571445
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)propanamide
CID 78837203
N-(2,4-dimethylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191692
ethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55755513
N-(6-methoxy-3-pyridinyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9210916

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate (CID 55388547) is ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is BKWBMRKFHXYKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-3-32-24(31)22-15(2)25-16-8-4-5-9-17(16)26-23(22)27-20(29)12-13-28-18-10-6-7-11-19(18)33-14-21(28)30/h4-11,25H,3,12-14H2,1-2H3,(H,26,27,29).
What are the key properties of ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 55388547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).