[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

C19H19F3N2O3 — CID 5009862

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)NCC(F)(F)F
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)11-23-16(25)10-27-18(26)17-12-6-2-1-3-8-14(12)24-15-9-5-4-7-13(15)17/h4-5,7,9H,1-3,6,8,10-11H2,(H,23,25)
InChIKeyMRBYKTNDAIOOBD-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.34
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (PubChem CID 5009862) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
PubChem CID5009862
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)NCC(F)(F)F
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)11-23-16(25)10-27-18(26)17-12-6-2-1-3-8-14(12)24-15-9-5-4-7-13(15)17/h4-5,7,9H,1-3,6,8,10-11H2,(H,23,25)
InChIKeyMRBYKTNDAIOOBD-UHFFFAOYSA-N
XLogP3.34
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2626930
[2-(cyclohexylamino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23771577
[2-(2-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829628
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7300487
[2-(4-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335607
[2-(2-chloroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23771581
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 25300641
[2-(azepan-1-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2700776
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599857
[2-(3-methoxypropylamino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 9139211
[2-(ethoxycarbonylamino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2627736
[2-(4-chloroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335128

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (CID 5009862) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The InChIKey is MRBYKTNDAIOOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c20-19(21,22)11-23-16(25)10-27-18(26)17-12-6-2-1-3-8-14(12)24-15-9-5-4-7-13(15)17/h4-5,7,9H,1-3,6,8,10-11H2,(H,23,25).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate has a molecular weight of 380.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is sourced from PubChem (CID 5009862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).