cesium;tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate;(2-trimethylsilylphenyl) trifluoromethanesulfonate;fluoride

C44H57CsF4N4O7SSi — CID 158399426

IUPACcesium;tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate;(2-trimethylsilylphenyl) trifluoromethanesulfonate;fluoride
SMILESCC(C)(C)OC(=O)NC1CNc2ccccc2C1.CC(C)(C)OC(=O)NC1Cc2ccccc2N(c2ccccc2)C1.C[Si](C)(C)c1ccccc1OS(=O)(=O)C(F)(F)F.[Cs+].[F-]
InChIInChI=1S/C20H24N2O2.C14H20N2O2.C10H13F3O3SSi.Cs.FH/c1-20(2,3)24-19(23)21-16-13-15-9-7-8-12-18(15)22(14-16)17-10-5-4-6-11-17;1-14(2,3)18-13(17)16-11-8-10-6-4-5-7-12(10)15-9-11;1-18(2,3)9-7-5-4-6-8(9)16-17(14,15)10(11,12)13;;/h4-12,16H,13-14H2,1-3H3,(H,21,23);4-7,11,15H,8-9H2,1-3H3,(H,16,17);4-7H,1-3H3;;1H/q;;;+1;/p-1
InChIKeyGXXNPVHFAMEMMR-UHFFFAOYSA-M
MW1023.01 g/mol
LogP3.29
Rot. Bonds6

About cesium;tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate;(2-trimethylsilylphenyl) trifluoromethanesulfonate;fluoride

cesium;tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate;(2-trimethylsilylphenyl) trifluoromethanesulfonate;fluoride (PubChem CID 158399426) has the molecular formula C44H57CsF4N4O7SSi and a molecular weight of 1023.01 g/mol. Its IUPAC name is cesium;tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate;(2-trimethylsilylphenyl) trifluoromethanesulfonate;fluoride.

Molecular Properties

Compound Namecesium;tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate;(2-trimethylsilylphenyl) trifluoromethanesulfonate;fluoride
PubChem CID158399426
Molecular FormulaC44H57CsF4N4O7SSi
Molecular Weight1023.01 g/mol
Exact Mass1022.27
IUPAC Namecesium;tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate;(2-trimethylsilylphenyl) trifluoromethanesulfonate;fluoride
SMILESCC(C)(C)OC(=O)NC1CNc2ccccc2C1.CC(C)(C)OC(=O)NC1Cc2ccccc2N(c2ccccc2)C1.C[Si](C)(C)c1ccccc1OS(=O)(=O)C(F)(F)F.[Cs+].[F-]
InChIInChI=1S/C20H24N2O2.C14H20N2O2.C10H13F3O3SSi.Cs.FH/c1-20(2,3)24-19(23)21-16-13-15-9-7-8-12-18(15)22(14-16)17-10-5-4-6-11-17;1-14(2,3)18-13(17)16-11-8-10-6-4-5-7-12(10)15-9-11;1-18(2,3)9-7-5-4-6-8(9)16-17(14,15)10(11,12)13;;/h4-12,16H,13-14H2,1-3H3,(H,21,23);4-7,11,15H,8-9H2,1-3H3,(H,16,17);4-7H,1-3H3;;1H/q;;;+1;/p-1
InChIKeyGXXNPVHFAMEMMR-UHFFFAOYSA-M
XLogP3.29
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001023.01
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze cesium;tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate;(2-trimethylsilylphenyl) trifluoromethanesulfonate;fluoride with MolForge

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Related Compounds

tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;1-phenyl-3,4-dihydro-2H-quinolin-3-amine
CID 161187863
(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridin-3-yl]carbamate
CID 163235847
tert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate
CID 59400239
ethyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate
CID 19697803
tert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate
CID 163236042
tert-butyl N-(2-oxo-1-phenylpiperidin-4-yl)carbamate
CID 118610098
N-[1-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
CID 163235851
[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate
CID 162383913
tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate
CID 91230280
tert-butyl N-[(3R)-5-oxopyrrolidin-3-yl]carbamate
CID 71301758
tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 59773526

Frequently Asked Questions

What is the IUPAC name of cesium;tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate;(2-trimethylsilylphenyl) trifluoromethanesulfonate;fluoride?
The IUPAC name of cesium;tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate;(2-trimethylsilylphenyl) trifluoromethanesulfonate;fluoride (CID 158399426) is cesium;tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate;(2-trimethylsilylphenyl) trifluoromethanesulfonate;fluoride.
What is the SMILES notation for cesium;tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate;(2-trimethylsilylphenyl) trifluoromethanesulfonate;fluoride?
The canonical SMILES for cesium;tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate;(2-trimethylsilylphenyl) trifluoromethanesulfonate;fluoride is CC(C)(C)OC(=O)NC1CNc2ccccc2C1.CC(C)(C)OC(=O)NC1Cc2ccccc2N(c2ccccc2)C1.C[Si](C)(C)c1ccccc1OS(=O)(=O)C(F)(F)F.[Cs+].[F-].
What is the InChIKey of cesium;tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate;(2-trimethylsilylphenyl) trifluoromethanesulfonate;fluoride?
The InChIKey is GXXNPVHFAMEMMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24N2O2.C14H20N2O2.C10H13F3O3SSi.Cs.FH/c1-20(2,3)24-19(23)21-16-13-15-9-7-8-12-18(15)22(14-16)17-10-5-4-6-11-17;1-14(2,3)18-13(17)16-11-8-10-6-4-5-7-12(10)15-9-11;1-18(2,3)9-7-5-4-6-8(9)16-17(14,15)10(11,12)13;;/h4-12,16H,13-14H2,1-3H3,(H,21,23);4-7,11,15H,8-9H2,1-3H3,(H,16,17);4-7H,1-3H3;;1H/q;;;+1;/p-1.
What are the key properties of cesium;tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate;(2-trimethylsilylphenyl) trifluoromethanesulfonate;fluoride?
cesium;tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate;(2-trimethylsilylphenyl) trifluoromethanesulfonate;fluoride has a molecular weight of 1023.01 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate;(2-trimethylsilylphenyl) trifluoromethanesulfonate;fluoride is sourced from PubChem (CID 158399426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).