3-[(4-fluorophenyl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid

C27H24FN3O5 — CID 23149781

IUPAC3-[(4-fluorophenyl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid
SMILESCOCCNC(=O)c1nc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1
InChIInChI=1S/C27H24FN3O5/c1-35-12-11-29-26(32)24-25(36-16-18-5-3-2-4-6-18)22-21(23(31-24)27(33)34)14-19(15-30-22)13-17-7-9-20(28)10-8-17/h2-10,14-15H,11-13,16H2,1H3,(H,29,32)(H,33,34)
InChIKeyDERFGBIXPPBDOV-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.01
Rot. Bonds10

About 3-[(4-fluorophenyl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid

3-[(4-fluorophenyl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid (PubChem CID 23149781) has the molecular formula C27H24FN3O5 and a molecular weight of 489.50 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid
PubChem CID23149781
Molecular FormulaC27H24FN3O5
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Name3-[(4-fluorophenyl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid
SMILESCOCCNC(=O)c1nc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1
InChIInChI=1S/C27H24FN3O5/c1-35-12-11-29-26(32)24-25(36-16-18-5-3-2-4-6-18)22-21(23(31-24)27(33)34)14-19(15-30-22)13-17-7-9-20(28)10-8-17/h2-10,14-15H,11-13,16H2,1H3,(H,29,32)(H,33,34)
InChIKeyDERFGBIXPPBDOV-UHFFFAOYSA-N
XLogP4.01
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid (CID 23149781) is 3-[(4-fluorophenyl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid is COCCNC(=O)c1nc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid?
The InChIKey is DERFGBIXPPBDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O5/c1-35-12-11-29-26(32)24-25(36-16-18-5-3-2-4-6-18)22-21(23(31-24)27(33)34)14-19(15-30-22)13-17-7-9-20(28)10-8-17/h2-10,14-15H,11-13,16H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid?
3-[(4-fluorophenyl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid has a molecular weight of 489.50 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid is sourced from PubChem (CID 23149781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).