4-[8-methoxy-2-(oxan-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole

C29H27F3N4O3 — CID 52934965

IUPAC4-[8-methoxy-2-(oxan-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C3CCOCC3)n(Cc3cccc(C(F)(F)F)c3)c12
InChIInChI=1S/C29H27F3N4O3/c1-16-26(17(2)39-35-16)22-12-23-21(13-25(22)37-3)27-24(14-33-23)34-28(19-7-9-38-10-8-19)36(27)15-18-5-4-6-20(11-18)29(30,31)32/h4-6,11-14,19H,7-10,15H2,1-3H3
InChIKeyUZCFAGPCEIQKKJ-UHFFFAOYSA-N
MW536.55 g/mol
LogP6.83
Rot. Bonds5

About 4-[8-methoxy-2-(oxan-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole

4-[8-methoxy-2-(oxan-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 52934965) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is 4-[8-methoxy-2-(oxan-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[8-methoxy-2-(oxan-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID52934965
Molecular FormulaC29H27F3N4O3
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC Name4-[8-methoxy-2-(oxan-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C3CCOCC3)n(Cc3cccc(C(F)(F)F)c3)c12
InChIInChI=1S/C29H27F3N4O3/c1-16-26(17(2)39-35-16)22-12-23-21(13-25(22)37-3)27-24(14-33-23)34-28(19-7-9-38-10-8-19)36(27)15-18-5-4-6-20(11-18)29(30,31)32/h4-6,11-14,19H,7-10,15H2,1-3H3
InChIKeyUZCFAGPCEIQKKJ-UHFFFAOYSA-N
XLogP6.83
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-methoxy-2-(oxan-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[8-methoxy-2-(oxan-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole (CID 52934965) is 4-[8-methoxy-2-(oxan-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[8-methoxy-2-(oxan-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[8-methoxy-2-(oxan-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C3CCOCC3)n(Cc3cccc(C(F)(F)F)c3)c12.
What is the InChIKey of 4-[8-methoxy-2-(oxan-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is UZCFAGPCEIQKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-16-26(17(2)39-35-16)22-12-23-21(13-25(22)37-3)27-24(14-33-23)34-28(19-7-9-38-10-8-19)36(27)15-18-5-4-6-20(11-18)29(30,31)32/h4-6,11-14,19H,7-10,15H2,1-3H3.
What are the key properties of 4-[8-methoxy-2-(oxan-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[8-methoxy-2-(oxan-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 536.55 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-methoxy-2-(oxan-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 52934965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).