3-[(4-fluorophenyl)methyl]furo[3,4-b]pyridine-5,7-dione;5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid

C31H24F2N2O7 — CID 158745396

IUPAC3-[(4-fluorophenyl)methyl]furo[3,4-b]pyridine-5,7-dione;5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid
SMILESCC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)cc1C(=O)O.O=C1OC(=O)c2ncc(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C17H16FNO4.C14H8FNO3/c1-10(2)23-17(22)15-14(16(20)21)8-12(9-19-15)7-11-3-5-13(18)6-4-11;15-10-3-1-8(2-4-10)5-9-6-11-12(16-7-9)14(18)19-13(11)17/h3-6,8-10H,7H2,1-2H3,(H,20,21);1-4,6-7H,5H2
InChIKeyIMUZYNJJEMLASN-UHFFFAOYSA-N
MW574.54 g/mol
LogP5.20
Rot. Bonds7

About 3-[(4-fluorophenyl)methyl]furo[3,4-b]pyridine-5,7-dione;5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid

3-[(4-fluorophenyl)methyl]furo[3,4-b]pyridine-5,7-dione;5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid (PubChem CID 158745396) has the molecular formula C31H24F2N2O7 and a molecular weight of 574.54 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]furo[3,4-b]pyridine-5,7-dione;5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]furo[3,4-b]pyridine-5,7-dione;5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid
PubChem CID158745396
Molecular FormulaC31H24F2N2O7
Molecular Weight574.54 g/mol
Exact Mass574.16
IUPAC Name3-[(4-fluorophenyl)methyl]furo[3,4-b]pyridine-5,7-dione;5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid
SMILESCC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)cc1C(=O)O.O=C1OC(=O)c2ncc(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C17H16FNO4.C14H8FNO3/c1-10(2)23-17(22)15-14(16(20)21)8-12(9-19-15)7-11-3-5-13(18)6-4-11;15-10-3-1-8(2-4-10)5-9-6-11-12(16-7-9)14(18)19-13(11)17/h3-6,8-10H,7H2,1-2H3,(H,20,21);1-4,6-7H,5H2
InChIKeyIMUZYNJJEMLASN-UHFFFAOYSA-N
XLogP5.20
TPSA132.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(4-fluorophenyl)methyl]furo[3,4-b]pyridine-5,7-dione;5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid with MolForge

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Related Compounds

7-(4-Fluorophenyl)-5-oxo-5,7-dihydrofuro[3,4-b]pyridine
CID 14581297
Methyl 8-hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate
CID 22012018
Methyl 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxylate
CID 22012094
Methyl 3-(2-fluoropyridin-3-yl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate
CID 22012112
5-[(4-Fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid
CID 24871858
5-(4-Fluorobenzyl)-2,3-pyridinedicarboxylic acid
CID 42637705
3-(4-Fluoro-benzyl)-furo[3,4-b]pyridine-5,7-dione
CID 42637767
5-(4-Fluorobenzyl)-2,3-pyridinedicarboxylic acid 2-ethyl ester
CID 42637769
Dimethyl 5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate
CID 58000009
Diethyl 5-(4-fluorobenzyl)-2,3-pyridinedicarboxylate
CID 58000072
3-O-methyl 2-O-propan-2-yl 5-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate
CID 58000112
Propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(4-methyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylate
CID 58000115

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]furo[3,4-b]pyridine-5,7-dione;5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]furo[3,4-b]pyridine-5,7-dione;5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid (CID 158745396) is 3-[(4-fluorophenyl)methyl]furo[3,4-b]pyridine-5,7-dione;5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]furo[3,4-b]pyridine-5,7-dione;5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]furo[3,4-b]pyridine-5,7-dione;5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid is CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)cc1C(=O)O.O=C1OC(=O)c2ncc(Cc3ccc(F)cc3)cc21.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]furo[3,4-b]pyridine-5,7-dione;5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid?
The InChIKey is IMUZYNJJEMLASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4.C14H8FNO3/c1-10(2)23-17(22)15-14(16(20)21)8-12(9-19-15)7-11-3-5-13(18)6-4-11;15-10-3-1-8(2-4-10)5-9-6-11-12(16-7-9)14(18)19-13(11)17/h3-6,8-10H,7H2,1-2H3,(H,20,21);1-4,6-7H,5H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]furo[3,4-b]pyridine-5,7-dione;5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid?
3-[(4-fluorophenyl)methyl]furo[3,4-b]pyridine-5,7-dione;5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid has a molecular weight of 574.54 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]furo[3,4-b]pyridine-5,7-dione;5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid is sourced from PubChem (CID 158745396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).