[8-(3-methoxyphenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate

C16H11F3N2O4S — CID 71499997

IUPAC[8-(3-methoxyphenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate
SMILESCOc1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1
InChIInChI=1S/C16H11F3N2O4S/c1-24-12-6-2-4-10(8-12)15-14-11(5-3-7-20-14)9-13(21-15)25-26(22,23)16(17,18)19/h2-9H,1H3
InChIKeyOYKYEYYXKXOCDM-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.53
Rot. Bonds4

About [8-(3-methoxyphenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate

[8-(3-methoxyphenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate (PubChem CID 71499997) has the molecular formula C16H11F3N2O4S and a molecular weight of 384.34 g/mol. Its IUPAC name is [8-(3-methoxyphenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-(3-methoxyphenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate
PubChem CID71499997
Molecular FormulaC16H11F3N2O4S
Molecular Weight384.34 g/mol
Exact Mass384.04
IUPAC Name[8-(3-methoxyphenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate
SMILESCOc1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1
InChIInChI=1S/C16H11F3N2O4S/c1-24-12-6-2-4-10(8-12)15-14-11(5-3-7-20-14)9-13(21-15)25-26(22,23)16(17,18)19/h2-9H,1H3
InChIKeyOYKYEYYXKXOCDM-UHFFFAOYSA-N
XLogP3.53
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

6-Methoxy-3-pyridin-4-yl-quinoline
CID 10354094
3-Methoxy-5-(1,5-naphthyridin-3-yl)benzonitrile
CID 44434733
4-[8-(3-Trifluoromethoxyphenyl)-[1,7]naphthyridin-6-yl]-cyclohexanecarboxylic acid
CID 10158829
4-[8-(3-Methoxy-phenyl)-[1,7]naphthyridin-6-yl]-cyclohexanecarboxylic acid
CID 10270013
Trifluoro-methanesulfonic acid 8-(3-cyano-phenyl)-[1,7]naphthyridin-6-yl ester
CID 10571743
Trifluoro-methanesulfonic acid 8-(3-chloro-phenyl)-[1,7]naphthyridin-6-yl ester
CID 10691724
6-Trifluoromethylsulfonyloxy-8-(3-nitrophenyl)-1,7-naphthyridine
CID 10810934
6-[3-Fluoro-5-(4-methoxy-tetrahydro-pyran-4-yl)-phenoxymethyl]-quinoxaline
CID 14985869
8-(2,6-Difluorophenyl)-4-(2-methoxyphenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 24897876
4-(2,4-Difluorophenyl)-8-(2-methoxyphenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 24899735
7-Methoxy-3-(4-methoxyphenyl)isoquinoline
CID 44142276
7-(4-Methoxyphenyl)-1,6-naphthyridine
CID 44142283

Frequently Asked Questions

What is the IUPAC name of [8-(3-methoxyphenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [8-(3-methoxyphenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate (CID 71499997) is [8-(3-methoxyphenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-(3-methoxyphenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-(3-methoxyphenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate is COc1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1.
What is the InChIKey of [8-(3-methoxyphenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate?
The InChIKey is OYKYEYYXKXOCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O4S/c1-24-12-6-2-4-10(8-12)15-14-11(5-3-7-20-14)9-13(21-15)25-26(22,23)16(17,18)19/h2-9H,1H3.
What are the key properties of [8-(3-methoxyphenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate?
[8-(3-methoxyphenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate has a molecular weight of 384.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-methoxyphenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 71499997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).