[2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate

C21H17F3N2O5S — CID 86620853

IUPAC[2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccc2ccc(OS(=O)(=O)C(F)(F)F)cc2c1=O
InChIInChI=1S/C21H17F3N2O5S/c1-12-2-3-14(19(27)25-15-5-6-15)10-18(12)26-9-8-13-4-7-16(11-17(13)20(26)28)31-32(29,30)21(22,23)24/h2-4,7-11,15H,5-6H2,1H3,(H,25,27)
InChIKeyWCMSANANMKYXJX-UHFFFAOYSA-N
MW466.44 g/mol
LogP3.42
Rot. Bonds5

About [2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate

[2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate (PubChem CID 86620853) has the molecular formula C21H17F3N2O5S and a molecular weight of 466.44 g/mol. Its IUPAC name is [2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate
PubChem CID86620853
Molecular FormulaC21H17F3N2O5S
Molecular Weight466.44 g/mol
Exact Mass466.08
IUPAC Name[2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccc2ccc(OS(=O)(=O)C(F)(F)F)cc2c1=O
InChIInChI=1S/C21H17F3N2O5S/c1-12-2-3-14(19(27)25-15-5-6-15)10-18(12)26-9-8-13-4-7-16(11-17(13)20(26)28)31-32(29,30)21(22,23)24/h2-4,7-11,15H,5-6H2,1H3,(H,25,27)
InChIKeyWCMSANANMKYXJX-UHFFFAOYSA-N
XLogP3.42
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
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

N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11719892
N-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11705334
N-cyclopropyl-3-[7-[3-(3-fluoropiperidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11525820
N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11496692
N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide
CID 11504102
N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11568610
3-[6-(2-acetamidoethoxy)-4-oxoquinazolin-3-yl]-N-cyclopropyl-4-methylbenzamide
CID 66919080
N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11509732
N-cyclopropyl-3-[6-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918846
N-cyclopropyl-3-[6-(2-imidazol-1-ylethoxy)-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918934
N-cyclopropyl-4-methyl-3-[6-(1-methylpiperidin-4-yl)oxy-4-oxoquinazolin-3-yl]benzamide
CID 11316420
N-cyclopropyl-4-methyl-3-[2-oxo-3-(3-phenylpropylamino)pyrazin-1-yl]benzamide
CID 66689834

Frequently Asked Questions

What is the IUPAC name of [2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate (CID 86620853) is [2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate is Cc1ccc(C(=O)NC2CC2)cc1-n1ccc2ccc(OS(=O)(=O)C(F)(F)F)cc2c1=O.
What is the InChIKey of [2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is WCMSANANMKYXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O5S/c1-12-2-3-14(19(27)25-15-5-6-15)10-18(12)26-9-8-13-4-7-16(11-17(13)20(26)28)31-32(29,30)21(22,23)24/h2-4,7-11,15H,5-6H2,1H3,(H,25,27).
What are the key properties of [2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate?
[2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 466.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86620853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).