ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

C20H18FN3O3 — CID 52532677

IUPACethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1ccccc1F
InChIInChI=1S/C20H18FN3O3/c1-3-27-20(26)17-12(2)22-15-10-6-7-11-16(15)23-18(17)24-19(25)13-8-4-5-9-14(13)21/h4-11,22H,3H2,1-2H3,(H,23,24,25)
InChIKeyZJTAUSLIONZDHI-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.55
Rot. Bonds3

About ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 52532677) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID52532677
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Nameethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1ccccc1F
InChIInChI=1S/C20H18FN3O3/c1-3-27-20(26)17-12(2)22-15-10-6-7-11-16(15)23-18(17)24-19(25)13-8-4-5-9-14(13)21/h4-11,22H,3H2,1-2H3,(H,23,24,25)
InChIKeyZJTAUSLIONZDHI-UHFFFAOYSA-N
XLogP3.55
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-4-[(4-methylsulfonylbenzoyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55339734
ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55537125
ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 7765707
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
ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55395775
ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 71904405
ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55427242
ethyl 4-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55770358
ethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55462306
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 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
ethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
CID 2078678

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (CID 52532677) is ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1ccccc1F.
What is the InChIKey of ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is ZJTAUSLIONZDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-3-27-20(26)17-12(2)22-15-10-6-7-11-16(15)23-18(17)24-19(25)13-8-4-5-9-14(13)21/h4-11,22H,3H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 52532677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).