[6-(2-hydroxyethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl] trifluoromethanesulfonate

C24H19F3N2O5S — CID 87506934

IUPAC[6-(2-hydroxyethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl] trifluoromethanesulfonate
SMILESCc1cc2nc(OS(=O)(=O)C(F)(F)F)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1CCO
InChIInChI=1S/C24H19F3N2O5S/c1-13-12-18-16(3-5-20(29-18)34-35(31,32)24(25,26)27)22(15(13)7-10-30)17-2-4-19-21-14(8-11-33-19)6-9-28-23(17)21/h2-6,9,12,30H,7-8,10-11H2,1H3
InChIKeyBTKMUFABFSWWIU-UHFFFAOYSA-N
MW504.49 g/mol
LogP4.46
Rot. Bonds5

About [6-(2-hydroxyethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl] trifluoromethanesulfonate

[6-(2-hydroxyethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl] trifluoromethanesulfonate (PubChem CID 87506934) has the molecular formula C24H19F3N2O5S and a molecular weight of 504.49 g/mol. Its IUPAC name is [6-(2-hydroxyethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(2-hydroxyethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl] trifluoromethanesulfonate
PubChem CID87506934
Molecular FormulaC24H19F3N2O5S
Molecular Weight504.49 g/mol
Exact Mass504.10
IUPAC Name[6-(2-hydroxyethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl] trifluoromethanesulfonate
SMILESCc1cc2nc(OS(=O)(=O)C(F)(F)F)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1CCO
InChIInChI=1S/C24H19F3N2O5S/c1-13-12-18-16(3-5-20(29-18)34-35(31,32)24(25,26)27)22(15(13)7-10-30)17-2-4-19-21-14(8-11-33-19)6-9-28-23(17)21/h2-6,9,12,30H,7-8,10-11H2,1H3
InChIKeyBTKMUFABFSWWIU-UHFFFAOYSA-N
XLogP4.46
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-(2-hydroxyethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

4-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)-2-methylbutan-2-ol
CID 46933992
US20240002380, Example 36
CID 167050259
imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-lambda6-sulfane
CID 166561950
imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-lambda6-sulfane
CID 166561991
7-methoxy-4-(2-(S-methylsulfonimidoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)quinoline
CID 166562020
6,13-Dimethyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene
CID 145984078
7-Propan-2-yloxy-8-quinolin-8-ylquinoline
CID 155531193
4-[4-(7-Methoxyquinolin-4-yl)-2-methylphenoxy]butan-1-ol
CID 172443921
7-Methoxy-4-(5-methyl-6-phenylmethoxy-3-pyridinyl)quinoline
CID 172445869
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626266
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626267
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626329

Frequently Asked Questions

What is the IUPAC name of [6-(2-hydroxyethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(2-hydroxyethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl] trifluoromethanesulfonate (CID 87506934) is [6-(2-hydroxyethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(2-hydroxyethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(2-hydroxyethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl] trifluoromethanesulfonate is Cc1cc2nc(OS(=O)(=O)C(F)(F)F)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1CCO.
What is the InChIKey of [6-(2-hydroxyethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is BTKMUFABFSWWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O5S/c1-13-12-18-16(3-5-20(29-18)34-35(31,32)24(25,26)27)22(15(13)7-10-30)17-2-4-19-21-14(8-11-33-19)6-9-28-23(17)21/h2-6,9,12,30H,7-8,10-11H2,1H3.
What are the key properties of [6-(2-hydroxyethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl] trifluoromethanesulfonate?
[6-(2-hydroxyethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 504.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-hydroxyethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87506934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).