(7R)-7-methyl-7-(4-methylpent-3-enyl)-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one

C18H24F3NO2 — CID 102314864

IUPAC(7R)-7-methyl-7-(4-methylpent-3-enyl)-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one
SMILESCC(C)=CCC[C@@]1(C)CC(=O)C2=C(C1)N(C(=O)C(F)(F)F)CCC2
InChIInChI=1S/C18H24F3NO2/c1-12(2)6-4-8-17(3)10-14-13(15(23)11-17)7-5-9-22(14)16(24)18(19,20)21/h6H,4-5,7-11H2,1-3H3/t17-/m1/s1
InChIKeyKOYGFXUZQCPFKK-QGZVFWFLSA-N
MW343.39 g/mol
LogP4.54
Rot. Bonds3

About (7R)-7-methyl-7-(4-methylpent-3-enyl)-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one

(7R)-7-methyl-7-(4-methylpent-3-enyl)-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one (PubChem CID 102314864) has the molecular formula C18H24F3NO2 and a molecular weight of 343.39 g/mol. Its IUPAC name is (7R)-7-methyl-7-(4-methylpent-3-enyl)-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one.

Molecular Properties

Compound Name(7R)-7-methyl-7-(4-methylpent-3-enyl)-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one
PubChem CID102314864
Molecular FormulaC18H24F3NO2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name(7R)-7-methyl-7-(4-methylpent-3-enyl)-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one
SMILESCC(C)=CCC[C@@]1(C)CC(=O)C2=C(C1)N(C(=O)C(F)(F)F)CCC2
InChIInChI=1S/C18H24F3NO2/c1-12(2)6-4-8-17(3)10-14-13(15(23)11-17)7-5-9-22(14)16(24)18(19,20)21/h6H,4-5,7-11H2,1-3H3/t17-/m1/s1
InChIKeyKOYGFXUZQCPFKK-QGZVFWFLSA-N
XLogP4.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-7-(4-methylpent-3-enyl)-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one?
The IUPAC name of (7R)-7-methyl-7-(4-methylpent-3-enyl)-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one (CID 102314864) is (7R)-7-methyl-7-(4-methylpent-3-enyl)-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one.
What is the SMILES notation for (7R)-7-methyl-7-(4-methylpent-3-enyl)-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one?
The canonical SMILES for (7R)-7-methyl-7-(4-methylpent-3-enyl)-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one is CC(C)=CCC[C@@]1(C)CC(=O)C2=C(C1)N(C(=O)C(F)(F)F)CCC2.
What is the InChIKey of (7R)-7-methyl-7-(4-methylpent-3-enyl)-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one?
The InChIKey is KOYGFXUZQCPFKK-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H24F3NO2/c1-12(2)6-4-8-17(3)10-14-13(15(23)11-17)7-5-9-22(14)16(24)18(19,20)21/h6H,4-5,7-11H2,1-3H3/t17-/m1/s1.
What are the key properties of (7R)-7-methyl-7-(4-methylpent-3-enyl)-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one?
(7R)-7-methyl-7-(4-methylpent-3-enyl)-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one has a molecular weight of 343.39 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-7-(4-methylpent-3-enyl)-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one is sourced from PubChem (CID 102314864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).