ethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate

C16H13ClN4O3 — CID 5107788

IUPACethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2c(o1)NC(N)=C(C#N)C2c1ccccc1Cl
InChIInChI=1S/C16H13ClN4O3/c1-2-23-16(22)15-20-12-11(8-5-3-4-6-10(8)17)9(7-18)13(19)21-14(12)24-15/h3-6,11,21H,2,19H2,1H3
InChIKeyKCZUSYBXBGXVQA-UHFFFAOYSA-N
MW344.76 g/mol
LogP2.76
Rot. Bonds3

About ethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate

ethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate (PubChem CID 5107788) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is ethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate
PubChem CID5107788
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Nameethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2c(o1)NC(N)=C(C#N)C2c1ccccc1Cl
InChIInChI=1S/C16H13ClN4O3/c1-2-23-16(22)15-20-12-11(8-5-3-4-6-10(8)17)9(7-18)13(19)21-14(12)24-15/h3-6,11,21H,2,19H2,1H3
InChIKeyKCZUSYBXBGXVQA-UHFFFAOYSA-N
XLogP2.76
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate (CID 5107788) is ethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate is CCOC(=O)c1nc2c(o1)NC(N)=C(C#N)C2c1ccccc1Cl.
What is the InChIKey of ethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate?
The InChIKey is KCZUSYBXBGXVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-2-23-16(22)15-20-12-11(8-5-3-4-6-10(8)17)9(7-18)13(19)21-14(12)24-15/h3-6,11,21H,2,19H2,1H3.
What are the key properties of ethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate?
ethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate has a molecular weight of 344.76 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate is sourced from PubChem (CID 5107788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).