2-(2,2-difluoroethyl)-6-[7-[2-(dimethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-8-methoxy-3,4-dihydroisoquinolin-1-one

C23H26F2N4O3 — CID 146273304

IUPAC2-(2,2-difluoroethyl)-6-[7-[2-(dimethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-8-methoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2cnc3cc(OCCN(C)C)ccn23)cc2c1C(=O)N(CC(F)F)CC2
InChIInChI=1S/C23H26F2N4O3/c1-27(2)8-9-32-17-5-7-29-18(13-26-21(29)12-17)16-10-15-4-6-28(14-20(24)25)23(30)22(15)19(11-16)31-3/h5,7,10-13,20H,4,6,8-9,14H2,1-3H3
InChIKeyBXMAOVXWLVZAFT-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.21
Rot. Bonds8

About 2-(2,2-difluoroethyl)-6-[7-[2-(dimethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-8-methoxy-3,4-dihydroisoquinolin-1-one

2-(2,2-difluoroethyl)-6-[7-[2-(dimethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-8-methoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 146273304) has the molecular formula C23H26F2N4O3 and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-6-[7-[2-(dimethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-8-methoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-6-[7-[2-(dimethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-8-methoxy-3,4-dihydroisoquinolin-1-one
PubChem CID146273304
Molecular FormulaC23H26F2N4O3
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name2-(2,2-difluoroethyl)-6-[7-[2-(dimethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-8-methoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2cnc3cc(OCCN(C)C)ccn23)cc2c1C(=O)N(CC(F)F)CC2
InChIInChI=1S/C23H26F2N4O3/c1-27(2)8-9-32-17-5-7-29-18(13-26-21(29)12-17)16-10-15-4-6-28(14-20(24)25)23(30)22(15)19(11-16)31-3/h5,7,10-13,20H,4,6,8-9,14H2,1-3H3
InChIKeyBXMAOVXWLVZAFT-UHFFFAOYSA-N
XLogP3.21
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-6-[7-[2-(dimethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-8-methoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(2,2-difluoroethyl)-6-[7-[2-(dimethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-8-methoxy-3,4-dihydroisoquinolin-1-one (CID 146273304) is 2-(2,2-difluoroethyl)-6-[7-[2-(dimethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-8-methoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(2,2-difluoroethyl)-6-[7-[2-(dimethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-8-methoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(2,2-difluoroethyl)-6-[7-[2-(dimethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-8-methoxy-3,4-dihydroisoquinolin-1-one is COc1cc(-c2cnc3cc(OCCN(C)C)ccn23)cc2c1C(=O)N(CC(F)F)CC2.
What is the InChIKey of 2-(2,2-difluoroethyl)-6-[7-[2-(dimethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-8-methoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is BXMAOVXWLVZAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O3/c1-27(2)8-9-32-17-5-7-29-18(13-26-21(29)12-17)16-10-15-4-6-28(14-20(24)25)23(30)22(15)19(11-16)31-3/h5,7,10-13,20H,4,6,8-9,14H2,1-3H3.
What are the key properties of 2-(2,2-difluoroethyl)-6-[7-[2-(dimethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-8-methoxy-3,4-dihydroisoquinolin-1-one?
2-(2,2-difluoroethyl)-6-[7-[2-(dimethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-8-methoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 444.48 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-6-[7-[2-(dimethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-8-methoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 146273304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).