[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate

C25H27FN2O4 — CID 55480342

IUPAC[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
SMILESCC1CCc2ccccc2N1C(=O)COC(=O)C1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H27FN2O4/c1-17-8-9-18-5-2-3-7-22(18)28(17)23(29)16-32-25(31)20-6-4-14-27(15-20)24(30)19-10-12-21(26)13-11-19/h2-3,5,7,10-13,17,20H,4,6,8-9,14-16H2,1H3
InChIKeyGPSYVOBTEZLUIZ-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.59
Rot. Bonds4

About [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate

[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate (PubChem CID 55480342) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
PubChem CID55480342
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
SMILESCC1CCc2ccccc2N1C(=O)COC(=O)C1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H27FN2O4/c1-17-8-9-18-5-2-3-7-22(18)28(17)23(29)16-32-25(31)20-6-4-14-27(15-20)24(30)19-10-12-21(26)13-11-19/h2-3,5,7,10-13,17,20H,4,6,8-9,14-16H2,1H3
InChIKeyGPSYVOBTEZLUIZ-UHFFFAOYSA-N
XLogP3.59
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate (CID 55480342) is [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate is CC1CCc2ccccc2N1C(=O)COC(=O)C1CCCN(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate?
The InChIKey is GPSYVOBTEZLUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-17-8-9-18-5-2-3-7-22(18)28(17)23(29)16-32-25(31)20-6-4-14-27(15-20)24(30)19-10-12-21(26)13-11-19/h2-3,5,7,10-13,17,20H,4,6,8-9,14-16H2,1H3.
What are the key properties of [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate?
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate has a molecular weight of 438.50 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 55480342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).