ethyl 2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate

C18H16FNO5 — CID 3156329

IUPACethyl 2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F
InChIInChI=1S/C18H16FNO5/c1-3-23-17(21)15-13(10-6-4-5-7-11(10)19)14-12(25-16(15)20)8-9(2)24-18(14)22/h4-8,13H,3,20H2,1-2H3
InChIKeyHMBYWVBUHBVSML-UHFFFAOYSA-N
MW345.33 g/mol
LogP2.35
Rot. Bonds3

About ethyl 2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate

ethyl 2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate (PubChem CID 3156329) has the molecular formula C18H16FNO5 and a molecular weight of 345.33 g/mol. Its IUPAC name is ethyl 2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
PubChem CID3156329
Molecular FormulaC18H16FNO5
Molecular Weight345.33 g/mol
Exact Mass345.10
IUPAC Nameethyl 2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F
InChIInChI=1S/C18H16FNO5/c1-3-23-17(21)15-13(10-6-4-5-7-11(10)19)14-12(25-16(15)20)8-9(2)24-18(14)22/h4-8,13H,3,20H2,1-2H3
InChIKeyHMBYWVBUHBVSML-UHFFFAOYSA-N
XLogP2.35
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate (CID 3156329) is ethyl 2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate is CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F.
What is the InChIKey of ethyl 2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate?
The InChIKey is HMBYWVBUHBVSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO5/c1-3-23-17(21)15-13(10-6-4-5-7-11(10)19)14-12(25-16(15)20)8-9(2)24-18(14)22/h4-8,13H,3,20H2,1-2H3.
What are the key properties of ethyl 2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate?
ethyl 2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate has a molecular weight of 345.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate is sourced from PubChem (CID 3156329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).