3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid

C23H16FIN2O3 — CID 23149774

IUPAC3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid
SMILESO=C(O)c1nc(I)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1
InChIInChI=1S/C23H16FIN2O3/c24-17-8-6-14(7-9-17)10-16-11-18-19(26-12-16)21(20(23(28)29)27-22(18)25)30-13-15-4-2-1-3-5-15/h1-9,11-12H,10,13H2,(H,28,29)
InChIKeyMNGTWMHLSWDFCU-UHFFFAOYSA-N
MW514.29 g/mol
LogP5.24
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid

3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid (PubChem CID 23149774) has the molecular formula C23H16FIN2O3 and a molecular weight of 514.29 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid
PubChem CID23149774
Molecular FormulaC23H16FIN2O3
Molecular Weight514.29 g/mol
Exact Mass514.02
IUPAC Name3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid
SMILESO=C(O)c1nc(I)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1
InChIInChI=1S/C23H16FIN2O3/c24-17-8-6-14(7-9-17)10-16-11-18-19(26-12-16)21(20(23(28)29)27-22(18)25)30-13-15-4-2-1-3-5-15/h1-9,11-12H,10,13H2,(H,28,29)
InChIKeyMNGTWMHLSWDFCU-UHFFFAOYSA-N
XLogP5.24
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.29
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid (CID 23149774) is 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid is O=C(O)c1nc(I)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid?
The InChIKey is MNGTWMHLSWDFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FIN2O3/c24-17-8-6-14(7-9-17)10-16-11-18-19(26-12-16)21(20(23(28)29)27-22(18)25)30-13-15-4-2-1-3-5-15/h1-9,11-12H,10,13H2,(H,28,29).
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid?
3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid has a molecular weight of 514.29 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid is sourced from PubChem (CID 23149774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).