7-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

C25H24F3N5O3 — CID 15005641

IUPAC7-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESO=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H24F3N5O3/c26-25(27,28)17-3-1-4-18(15-17)32-8-10-33(11-9-32)22(34)5-2-12-36-19-6-7-20-16(13-19)14-21-23(29-20)31-24(35)30-21/h1,3-4,6-7,13-15H,2,5,8-12H2,(H2,29,30,31,35)
InChIKeyFXKYYSGBQMYTEJ-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.93
Rot. Bonds6

About 7-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

7-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (PubChem CID 15005641) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is 7-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one.

Molecular Properties

Compound Name7-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
PubChem CID15005641
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC Name7-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESO=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H24F3N5O3/c26-25(27,28)17-3-1-4-18(15-17)32-8-10-33(11-9-32)22(34)5-2-12-36-19-6-7-20-16(13-19)14-21-23(29-20)31-24(35)30-21/h1,3-4,6-7,13-15H,2,5,8-12H2,(H2,29,30,31,35)
InChIKeyFXKYYSGBQMYTEJ-UHFFFAOYSA-N
XLogP3.93
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The IUPAC name of 7-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (CID 15005641) is 7-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one.
What is the SMILES notation for 7-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The canonical SMILES for 7-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 7-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The InChIKey is FXKYYSGBQMYTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c26-25(27,28)17-3-1-4-18(15-17)32-8-10-33(11-9-32)22(34)5-2-12-36-19-6-7-20-16(13-19)14-21-23(29-20)31-24(35)30-21/h1,3-4,6-7,13-15H,2,5,8-12H2,(H2,29,30,31,35).
What are the key properties of 7-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
7-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one has a molecular weight of 499.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is sourced from PubChem (CID 15005641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).