ethyl 5-methyl-4-oxo-3H-pyrido[2,3-b][1,4]diazepine-2-carboxylate

C12H13N3O3 — CID 10490706

IUPACethyl 5-methyl-4-oxo-3H-pyrido[2,3-b][1,4]diazepine-2-carboxylate
SMILESCCOC(=O)C1=Nc2cccnc2N(C)C(=O)C1
InChIInChI=1S/C12H13N3O3/c1-3-18-12(17)9-7-10(16)15(2)11-8(14-9)5-4-6-13-11/h4-6H,3,7H2,1-2H3
InChIKeyRCFWPDDWVSVBID-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.08
Rot. Bonds2

About ethyl 5-methyl-4-oxo-3H-pyrido[2,3-b][1,4]diazepine-2-carboxylate

ethyl 5-methyl-4-oxo-3H-pyrido[2,3-b][1,4]diazepine-2-carboxylate (PubChem CID 10490706) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-3H-pyrido[2,3-b][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-3H-pyrido[2,3-b][1,4]diazepine-2-carboxylate
PubChem CID10490706
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Nameethyl 5-methyl-4-oxo-3H-pyrido[2,3-b][1,4]diazepine-2-carboxylate
SMILESCCOC(=O)C1=Nc2cccnc2N(C)C(=O)C1
InChIInChI=1S/C12H13N3O3/c1-3-18-12(17)9-7-10(16)15(2)11-8(14-9)5-4-6-13-11/h4-6H,3,7H2,1-2H3
InChIKeyRCFWPDDWVSVBID-UHFFFAOYSA-N
XLogP1.08
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-methyl-2H-pyrido[3,2-e][1,2,4]triazine-3-carboxylate
CID 45097652
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541
ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 63309811
4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
CID 15834353
ethyl 3-aminopyridine-2-carboxylate
CID 565054
ethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate
CID 141294210
sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
CID 162368120
ethyl 2-(3-fluoropyrrolidin-1-yl)pyridine-3-carboxylate
CID 123284983
ethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168687501
ethyl 5-(4-methyl-2,3-dihydropyrido[2,3-b]pyrazin-1-yl)pentanoate
CID 75393904
ethyl pyridine-2-carboxylate
CID 17307
ethyl (4R)-6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6976335

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-3H-pyrido[2,3-b][1,4]diazepine-2-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-3H-pyrido[2,3-b][1,4]diazepine-2-carboxylate (CID 10490706) is ethyl 5-methyl-4-oxo-3H-pyrido[2,3-b][1,4]diazepine-2-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-3H-pyrido[2,3-b][1,4]diazepine-2-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-3H-pyrido[2,3-b][1,4]diazepine-2-carboxylate is CCOC(=O)C1=Nc2cccnc2N(C)C(=O)C1.
What is the InChIKey of ethyl 5-methyl-4-oxo-3H-pyrido[2,3-b][1,4]diazepine-2-carboxylate?
The InChIKey is RCFWPDDWVSVBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-3-18-12(17)9-7-10(16)15(2)11-8(14-9)5-4-6-13-11/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-oxo-3H-pyrido[2,3-b][1,4]diazepine-2-carboxylate?
ethyl 5-methyl-4-oxo-3H-pyrido[2,3-b][1,4]diazepine-2-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-3H-pyrido[2,3-b][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 10490706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).