6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxylic acid

C21H20FIN2O5 — CID 157170399

IUPAC6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxylic acid
SMILESCn1c(Cc2ccc(I)cc2F)c(C(=O)O)c2oc(CN3CCOCC3)cc2c1=O
InChIInChI=1S/C21H20FIN2O5/c1-24-17(8-12-2-3-13(23)9-16(12)22)18(21(27)28)19-15(20(24)26)10-14(30-19)11-25-4-6-29-7-5-25/h2-3,9-10H,4-8,11H2,1H3,(H,27,28)
InChIKeyANJZMTUOVVHSNY-UHFFFAOYSA-N
MW526.30 g/mol
LogP3.00
Rot. Bonds5

About 6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxylic acid

6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxylic acid (PubChem CID 157170399) has the molecular formula C21H20FIN2O5 and a molecular weight of 526.30 g/mol. Its IUPAC name is 6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxylic acid
PubChem CID157170399
Molecular FormulaC21H20FIN2O5
Molecular Weight526.30 g/mol
Exact Mass526.04
IUPAC Name6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxylic acid
SMILESCn1c(Cc2ccc(I)cc2F)c(C(=O)O)c2oc(CN3CCOCC3)cc2c1=O
InChIInChI=1S/C21H20FIN2O5/c1-24-17(8-12-2-3-13(23)9-16(12)22)18(21(27)28)19-15(20(24)26)10-14(30-19)11-25-4-6-29-7-5-25/h2-3,9-10H,4-8,11H2,1H3,(H,27,28)
InChIKeyANJZMTUOVVHSNY-UHFFFAOYSA-N
XLogP3.00
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxylic acid?
The IUPAC name of 6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxylic acid (CID 157170399) is 6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxylic acid?
The canonical SMILES for 6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxylic acid is Cn1c(Cc2ccc(I)cc2F)c(C(=O)O)c2oc(CN3CCOCC3)cc2c1=O.
What is the InChIKey of 6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxylic acid?
The InChIKey is ANJZMTUOVVHSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FIN2O5/c1-24-17(8-12-2-3-13(23)9-16(12)22)18(21(27)28)19-15(20(24)26)10-14(30-19)11-25-4-6-29-7-5-25/h2-3,9-10H,4-8,11H2,1H3,(H,27,28).
What are the key properties of 6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxylic acid?
6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxylic acid has a molecular weight of 526.30 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxylic acid is sourced from PubChem (CID 157170399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).