1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one

C23H27FN2O — CID 58956578

IUPAC1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
SMILESCC(C)(C)c1ccc2c(c1)C(N1CCCC1=O)CC(c1ccccc1F)N2
InChIInChI=1S/C23H27FN2O/c1-23(2,3)15-10-11-19-17(13-15)21(26-12-6-9-22(26)27)14-20(25-19)16-7-4-5-8-18(16)24/h4-5,7-8,10-11,13,20-21,25H,6,9,12,14H2,1-3H3
InChIKeyMOYSSWHUPZMKLE-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.34
Rot. Bonds2

About 1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one

1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one (PubChem CID 58956578) has the molecular formula C23H27FN2O and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
PubChem CID58956578
Molecular FormulaC23H27FN2O
Molecular Weight366.48 g/mol
Exact Mass366.21
IUPAC Name1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
SMILESCC(C)(C)c1ccc2c(c1)C(N1CCCC1=O)CC(c1ccccc1F)N2
InChIInChI=1S/C23H27FN2O/c1-23(2,3)15-10-11-19-17(13-15)21(26-12-6-9-22(26)27)14-20(25-19)16-7-4-5-8-18(16)24/h4-5,7-8,10-11,13,20-21,25H,6,9,12,14H2,1-3H3
InChIKeyMOYSSWHUPZMKLE-UHFFFAOYSA-N
XLogP5.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one (CID 58956578) is 1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one is CC(C)(C)c1ccc2c(c1)C(N1CCCC1=O)CC(c1ccccc1F)N2.
What is the InChIKey of 1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one?
The InChIKey is MOYSSWHUPZMKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O/c1-23(2,3)15-10-11-19-17(13-15)21(26-12-6-9-22(26)27)14-20(25-19)16-7-4-5-8-18(16)24/h4-5,7-8,10-11,13,20-21,25H,6,9,12,14H2,1-3H3.
What are the key properties of 1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one?
1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one has a molecular weight of 366.48 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 58956578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).