1-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid

C20H28F3N3O4 — CID 118742943

IUPAC1-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)NC1CCc2c(ccc(=O)n2CCN2CCCC2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-13(2)19-15-6-7-16-14(12-15)5-8-18(23)21(16)11-10-20-9-3-4-17(20)22;3-2(4,5)1(6)7/h5,8,13,15,19H,3-4,6-7,9-12H2,1-2H3;(H,6,7)
InChIKeyDSOAWEJETHZXQL-UHFFFAOYSA-N
MW431.46 g/mol
LogP1.96
Rot. Bonds5

About 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid

1-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742943) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742943
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Name1-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)NC1CCc2c(ccc(=O)n2CCN2CCCC2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-13(2)19-15-6-7-16-14(12-15)5-8-18(23)21(16)11-10-20-9-3-4-17(20)22;3-2(4,5)1(6)7/h5,8,13,15,19H,3-4,6-7,9-12H2,1-2H3;(H,6,7)
InChIKeyDSOAWEJETHZXQL-UHFFFAOYSA-N
XLogP1.96
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid (CID 118742943) is 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid is CC(C)NC1CCc2c(ccc(=O)n2CCN2CCCC2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is DSOAWEJETHZXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.C2HF3O2/c1-13(2)19-15-6-7-16-14(12-15)5-8-18(23)21(16)11-10-20-9-3-4-17(20)22;3-2(4,5)1(6)7/h5,8,13,15,19H,3-4,6-7,9-12H2,1-2H3;(H,6,7).
What are the key properties of 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 431.46 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).