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

C26H26F3N5O3 — CID 15005625

IUPAC7-[4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESO=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H26F3N5O3/c27-26(28,29)19-5-3-17(4-6-19)16-33-9-11-34(12-10-33)23(35)2-1-13-37-20-7-8-21-18(14-20)15-22-24(30-21)32-25(36)31-22/h3-8,14-15H,1-2,9-13,16H2,(H2,30,31,32,36)
InChIKeyIABORSLPWCIDSR-UHFFFAOYSA-N
MW513.52 g/mol
LogP3.93
Rot. Bonds7

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

7-[4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (PubChem CID 15005625) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is 7-[4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one.

Molecular Properties

Compound Name7-[4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
PubChem CID15005625
Molecular FormulaC26H26F3N5O3
Molecular Weight513.52 g/mol
Exact Mass513.20
IUPAC Name7-[4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESO=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H26F3N5O3/c27-26(28,29)19-5-3-17(4-6-19)16-33-9-11-34(12-10-33)23(35)2-1-13-37-20-7-8-21-18(14-20)15-22-24(30-21)32-25(36)31-22/h3-8,14-15H,1-2,9-13,16H2,(H2,30,31,32,36)
InChIKeyIABORSLPWCIDSR-UHFFFAOYSA-N
XLogP3.93
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
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-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The IUPAC name of 7-[4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (CID 15005625) is 7-[4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one.
What is the SMILES notation for 7-[4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The canonical SMILES for 7-[4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 7-[4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The InChIKey is IABORSLPWCIDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c27-26(28,29)19-5-3-17(4-6-19)16-33-9-11-34(12-10-33)23(35)2-1-13-37-20-7-8-21-18(14-20)15-22-24(30-21)32-25(36)31-22/h3-8,14-15H,1-2,9-13,16H2,(H2,30,31,32,36).
What are the key properties of 7-[4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
7-[4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one has a molecular weight of 513.52 g/mol, XLogP of 3.93, 7 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-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is sourced from PubChem (CID 15005625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).