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

C27H26FN3O5 — CID 142873156

IUPAC3-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid
SMILESCOCCNC(=O)c1nc(C(=O)O)c2cc(CC3C=CC(F)=CC3)cnc2c1OCc1ccccc1
InChIInChI=1S/C27H26FN3O5/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/h2-7,9-10,14-15,17H,8,11-13,16H2,1H3,(H,29,32)(H,33,34)
InChIKeyWBCRMSRNBMWDME-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.26
Rot. Bonds10

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

3-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid (PubChem CID 142873156) has the molecular formula C27H26FN3O5 and a molecular weight of 491.52 g/mol. Its IUPAC name is 3-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid
PubChem CID142873156
Molecular FormulaC27H26FN3O5
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Name3-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid
SMILESCOCCNC(=O)c1nc(C(=O)O)c2cc(CC3C=CC(F)=CC3)cnc2c1OCc1ccccc1
InChIInChI=1S/C27H26FN3O5/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/h2-7,9-10,14-15,17H,8,11-13,16H2,1H3,(H,29,32)(H,33,34)
InChIKeyWBCRMSRNBMWDME-UHFFFAOYSA-N
XLogP4.26
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.26
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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Related Compounds

dimethyl 3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-5,7-dicarboxylate
CID 59696253
methyl 3-[(4-fluorophenyl)methyl]-5-(hydrazinecarbonyl)-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate;morpholine
CID 142873151
6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbaldehyde;methoxyethane
CID 143931981
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholine-4-carbonyl)-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
CID 158130691
3,5-dimethoxy-N-[2-(4-methoxyphenoxy)ethyl]-4-phenylmethoxybenzamide
CID 41443073
methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate
CID 59696325
3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid
CID 59696278
methyl 5-(C-ethanimidoyloxycarbonimidoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
CID 142873195
3,4-bis(phenylmethoxy)pyridine-2,6-dicarboxylic acid
CID 54512111
benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate
CID 67890720
3-fluoro-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 110474737
N-(3-methoxypropyl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide
CID 90574079

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid?
The IUPAC name of 3-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid (CID 142873156) is 3-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid?
The canonical SMILES for 3-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid is COCCNC(=O)c1nc(C(=O)O)c2cc(CC3C=CC(F)=CC3)cnc2c1OCc1ccccc1.
What is the InChIKey of 3-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid?
The InChIKey is WBCRMSRNBMWDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5/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/h2-7,9-10,14-15,17H,8,11-13,16H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 3-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid?
3-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid has a molecular weight of 491.52 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid is sourced from PubChem (CID 142873156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).