8-methoxy-6-[7-[3-(methoxymethyl)azetidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

C24H25F3N4O3 — CID 170259185

IUPAC8-methoxy-6-[7-[3-(methoxymethyl)azetidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOCC1CN(c2ccn3c(-c4cc5c(c(OC)c4)C(=O)N(CC(F)(F)F)CC5)cnc3c2)C1
InChIInChI=1S/C24H25F3N4O3/c1-33-13-15-11-30(12-15)18-4-6-31-19(10-28-21(31)9-18)17-7-16-3-5-29(14-24(25,26)27)23(32)22(16)20(8-17)34-2/h4,6-10,15H,3,5,11-14H2,1-2H3
InChIKeyCFSLENMRWIYVMU-UHFFFAOYSA-N
MW474.48 g/mol
LogP3.65
Rot. Bonds6

About 8-methoxy-6-[7-[3-(methoxymethyl)azetidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

8-methoxy-6-[7-[3-(methoxymethyl)azetidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 170259185) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is 8-methoxy-6-[7-[3-(methoxymethyl)azetidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-methoxy-6-[7-[3-(methoxymethyl)azetidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID170259185
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Name8-methoxy-6-[7-[3-(methoxymethyl)azetidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOCC1CN(c2ccn3c(-c4cc5c(c(OC)c4)C(=O)N(CC(F)(F)F)CC5)cnc3c2)C1
InChIInChI=1S/C24H25F3N4O3/c1-33-13-15-11-30(12-15)18-4-6-31-19(10-28-21(31)9-18)17-7-16-3-5-29(14-24(25,26)27)23(32)22(16)20(8-17)34-2/h4,6-10,15H,3,5,11-14H2,1-2H3
InChIKeyCFSLENMRWIYVMU-UHFFFAOYSA-N
XLogP3.65
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-6-[7-[3-(methoxymethyl)azetidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-methoxy-6-[7-[3-(methoxymethyl)azetidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (CID 170259185) is 8-methoxy-6-[7-[3-(methoxymethyl)azetidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-methoxy-6-[7-[3-(methoxymethyl)azetidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-methoxy-6-[7-[3-(methoxymethyl)azetidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is COCC1CN(c2ccn3c(-c4cc5c(c(OC)c4)C(=O)N(CC(F)(F)F)CC5)cnc3c2)C1.
What is the InChIKey of 8-methoxy-6-[7-[3-(methoxymethyl)azetidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is CFSLENMRWIYVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3/c1-33-13-15-11-30(12-15)18-4-6-31-19(10-28-21(31)9-18)17-7-16-3-5-29(14-24(25,26)27)23(32)22(16)20(8-17)34-2/h4,6-10,15H,3,5,11-14H2,1-2H3.
What are the key properties of 8-methoxy-6-[7-[3-(methoxymethyl)azetidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
8-methoxy-6-[7-[3-(methoxymethyl)azetidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 474.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-6-[7-[3-(methoxymethyl)azetidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 170259185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).