methyl 5-[3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

C20H17FN2O6 — CID 91821936

IUPACmethyl 5-[3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(C(CC(N)=O)c2ccc(-c3ccccc3F)o2)c1O
InChIInChI=1S/C20H17FN2O6/c1-28-20(27)12-9-23-19(26)17(18(12)25)11(8-16(22)24)15-7-6-14(29-15)10-4-2-3-5-13(10)21/h2-7,9,11H,8H2,1H3,(H2,22,24)(H2,23,25,26)
InChIKeyYSTRBKKPQNSVLW-UHFFFAOYSA-N
MW400.36 g/mol
LogP2.27
Rot. Bonds6

About methyl 5-[3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

methyl 5-[3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 91821936) has the molecular formula C20H17FN2O6 and a molecular weight of 400.36 g/mol. Its IUPAC name is methyl 5-[3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
PubChem CID91821936
Molecular FormulaC20H17FN2O6
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Namemethyl 5-[3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(C(CC(N)=O)c2ccc(-c3ccccc3F)o2)c1O
InChIInChI=1S/C20H17FN2O6/c1-28-20(27)12-9-23-19(26)17(18(12)25)11(8-16(22)24)15-7-6-14(29-15)10-4-2-3-5-13(10)21/h2-7,9,11H,8H2,1H3,(H2,22,24)(H2,23,25,26)
InChIKeyYSTRBKKPQNSVLW-UHFFFAOYSA-N
XLogP2.27
TPSA135.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-[3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 91821936) is methyl 5-[3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c[nH]c(=O)c(C(CC(N)=O)c2ccc(-c3ccccc3F)o2)c1O.
What is the InChIKey of methyl 5-[3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is YSTRBKKPQNSVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O6/c1-28-20(27)12-9-23-19(26)17(18(12)25)11(8-16(22)24)15-7-6-14(29-15)10-4-2-3-5-13(10)21/h2-7,9,11H,8H2,1H3,(H2,22,24)(H2,23,25,26).
What are the key properties of methyl 5-[3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
methyl 5-[3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 400.36 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 91821936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).