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

C28H27F2N5O3 — CID 86295909

IUPAC4-[2-[difluoro(pyridin-2-yl)methyl]-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C(F)(F)c3ccccn3)n(CC3CCOCC3)c12
InChIInChI=1S/C28H27F2N5O3/c1-16-25(17(2)38-34-16)20-12-21-19(13-23(20)36-3)26-22(14-32-21)33-27(28(29,30)24-6-4-5-9-31-24)35(26)15-18-7-10-37-11-8-18/h4-6,9,12-14,18H,7-8,10-11,15H2,1-3H3
InChIKeyQBPJXDRDBAXSND-UHFFFAOYSA-N
MW519.55 g/mol
LogP5.83
Rot. Bonds6

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

4-[2-[difluoro(pyridin-2-yl)methyl]-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 86295909) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is 4-[2-[difluoro(pyridin-2-yl)methyl]-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-[difluoro(pyridin-2-yl)methyl]-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID86295909
Molecular FormulaC28H27F2N5O3
Molecular Weight519.55 g/mol
Exact Mass519.21
IUPAC Name4-[2-[difluoro(pyridin-2-yl)methyl]-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C(F)(F)c3ccccn3)n(CC3CCOCC3)c12
InChIInChI=1S/C28H27F2N5O3/c1-16-25(17(2)38-34-16)20-12-21-19(13-23(20)36-3)26-22(14-32-21)33-27(28(29,30)24-6-4-5-9-31-24)35(26)15-18-7-10-37-11-8-18/h4-6,9,12-14,18H,7-8,10-11,15H2,1-3H3
InChIKeyQBPJXDRDBAXSND-UHFFFAOYSA-N
XLogP5.83
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[difluoro(pyridin-2-yl)methyl]-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[2-[difluoro(pyridin-2-yl)methyl]-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole (CID 86295909) is 4-[2-[difluoro(pyridin-2-yl)methyl]-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-[difluoro(pyridin-2-yl)methyl]-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-[difluoro(pyridin-2-yl)methyl]-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C(F)(F)c3ccccn3)n(CC3CCOCC3)c12.
What is the InChIKey of 4-[2-[difluoro(pyridin-2-yl)methyl]-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is QBPJXDRDBAXSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-16-25(17(2)38-34-16)20-12-21-19(13-23(20)36-3)26-22(14-32-21)33-27(28(29,30)24-6-4-5-9-31-24)35(26)15-18-7-10-37-11-8-18/h4-6,9,12-14,18H,7-8,10-11,15H2,1-3H3.
What are the key properties of 4-[2-[difluoro(pyridin-2-yl)methyl]-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-[difluoro(pyridin-2-yl)methyl]-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 519.55 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[difluoro(pyridin-2-yl)methyl]-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 86295909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).