ethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate

C19H15FN2O5 — CID 91326815

IUPACethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
SMILESCCOC(=O)C1c2c1c(O)n(-c1ccc(-n3ccccc3=O)cc1F)c2O
InChIInChI=1S/C19H15FN2O5/c1-2-27-19(26)16-14-15(16)18(25)22(17(14)24)12-7-6-10(9-11(12)20)21-8-4-3-5-13(21)23/h3-9,16,24-25H,2H2,1H3
InChIKeyDMJMUDIGQNZMOG-UHFFFAOYSA-N
MW370.34 g/mol
LogP2.19
Rot. Bonds4

About ethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate

ethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate (PubChem CID 91326815) has the molecular formula C19H15FN2O5 and a molecular weight of 370.34 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
PubChem CID91326815
Molecular FormulaC19H15FN2O5
Molecular Weight370.34 g/mol
Exact Mass370.10
IUPAC Nameethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
SMILESCCOC(=O)C1c2c1c(O)n(-c1ccc(-n3ccccc3=O)cc1F)c2O
InChIInChI=1S/C19H15FN2O5/c1-2-27-19(26)16-14-15(16)18(25)22(17(14)24)12-7-6-10(9-11(12)20)21-8-4-3-5-13(21)23/h3-9,16,24-25H,2H2,1H3
InChIKeyDMJMUDIGQNZMOG-UHFFFAOYSA-N
XLogP2.19
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate?
The IUPAC name of ethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate (CID 91326815) is ethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate?
The canonical SMILES for ethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate is CCOC(=O)C1c2c1c(O)n(-c1ccc(-n3ccccc3=O)cc1F)c2O.
What is the InChIKey of ethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate?
The InChIKey is DMJMUDIGQNZMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O5/c1-2-27-19(26)16-14-15(16)18(25)22(17(14)24)12-7-6-10(9-11(12)20)21-8-4-3-5-13(21)23/h3-9,16,24-25H,2H2,1H3.
What are the key properties of ethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate?
ethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate has a molecular weight of 370.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate is sourced from PubChem (CID 91326815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).