6H-isochromeno[3,4-c]pyridine-8-carboxylic acid;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate

C27H21FN2O6 — CID 159469567

IUPAC6H-isochromeno[3,4-c]pyridine-8-carboxylic acid;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccncc2F)c(CO)c1.O=C(O)c1ccc2c(c1)COc1cnccc1-2
InChIInChI=1S/C14H12FNO3.C13H9NO3/c1-19-14(18)9-2-3-11(10(6-9)8-17)12-4-5-16-7-13(12)15;15-13(16)8-1-2-10-9(5-8)7-17-12-6-14-4-3-11(10)12/h2-7,17H,8H2,1H3;1-6H,7H2,(H,15,16)
InChIKeyLVPZBQSYDBBEFX-UHFFFAOYSA-N
MW488.47 g/mol
LogP4.51
Rot. Bonds4

About 6H-isochromeno[3,4-c]pyridine-8-carboxylic acid;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate

6H-isochromeno[3,4-c]pyridine-8-carboxylic acid;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate (PubChem CID 159469567) has the molecular formula C27H21FN2O6 and a molecular weight of 488.47 g/mol. Its IUPAC name is 6H-isochromeno[3,4-c]pyridine-8-carboxylic acid;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name6H-isochromeno[3,4-c]pyridine-8-carboxylic acid;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate
PubChem CID159469567
Molecular FormulaC27H21FN2O6
Molecular Weight488.47 g/mol
Exact Mass488.14
IUPAC Name6H-isochromeno[3,4-c]pyridine-8-carboxylic acid;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccncc2F)c(CO)c1.O=C(O)c1ccc2c(c1)COc1cnccc1-2
InChIInChI=1S/C14H12FNO3.C13H9NO3/c1-19-14(18)9-2-3-11(10(6-9)8-17)12-4-5-16-7-13(12)15;15-13(16)8-1-2-10-9(5-8)7-17-12-6-14-4-3-11(10)12/h2-7,17H,8H2,1H3;1-6H,7H2,(H,15,16)
InChIKeyLVPZBQSYDBBEFX-UHFFFAOYSA-N
XLogP4.51
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6H-isochromeno[3,4-c]pyridine-8-carboxylic acid;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate?
The IUPAC name of 6H-isochromeno[3,4-c]pyridine-8-carboxylic acid;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate (CID 159469567) is 6H-isochromeno[3,4-c]pyridine-8-carboxylic acid;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate.
What is the SMILES notation for 6H-isochromeno[3,4-c]pyridine-8-carboxylic acid;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate?
The canonical SMILES for 6H-isochromeno[3,4-c]pyridine-8-carboxylic acid;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate is COC(=O)c1ccc(-c2ccncc2F)c(CO)c1.O=C(O)c1ccc2c(c1)COc1cnccc1-2.
What is the InChIKey of 6H-isochromeno[3,4-c]pyridine-8-carboxylic acid;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate?
The InChIKey is LVPZBQSYDBBEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3.C13H9NO3/c1-19-14(18)9-2-3-11(10(6-9)8-17)12-4-5-16-7-13(12)15;15-13(16)8-1-2-10-9(5-8)7-17-12-6-14-4-3-11(10)12/h2-7,17H,8H2,1H3;1-6H,7H2,(H,15,16).
What are the key properties of 6H-isochromeno[3,4-c]pyridine-8-carboxylic acid;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate?
6H-isochromeno[3,4-c]pyridine-8-carboxylic acid;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate has a molecular weight of 488.47 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-isochromeno[3,4-c]pyridine-8-carboxylic acid;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate is sourced from PubChem (CID 159469567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).