8-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2H-isoquinolin-1-one

C28H27FN6O2 — CID 164882794

IUPAC8-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2H-isoquinolin-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3cc[nH]c(=O)c23)ccc1[C@@H]1CCOC1
InChIInChI=1S/C28H27FN6O2/c1-34(2)15-23-19(17-9-12-37-16-17)4-6-25(33-23)32-22-5-3-20(21-7-10-30-28(36)27(21)22)24-14-31-26-13-18(29)8-11-35(24)26/h3-8,10-11,13-14,17H,9,12,15-16H2,1-2H3,(H,30,36)(H,32,33)/t17-/m1/s1
InChIKeyOIWWWVGSIXQEQG-QGZVFWFLSA-N
MW498.56 g/mol
LogP4.69
Rot. Bonds6

About 8-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2H-isoquinolin-1-one

8-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2H-isoquinolin-1-one (PubChem CID 164882794) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 8-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2H-isoquinolin-1-one
PubChem CID164882794
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Name8-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2H-isoquinolin-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3cc[nH]c(=O)c23)ccc1[C@@H]1CCOC1
InChIInChI=1S/C28H27FN6O2/c1-34(2)15-23-19(17-9-12-37-16-17)4-6-25(33-23)32-22-5-3-20(21-7-10-30-28(36)27(21)22)24-14-31-26-13-18(29)8-11-35(24)26/h3-8,10-11,13-14,17H,9,12,15-16H2,1-2H3,(H,30,36)(H,32,33)/t17-/m1/s1
InChIKeyOIWWWVGSIXQEQG-QGZVFWFLSA-N
XLogP4.69
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2H-isoquinolin-1-one?
The IUPAC name of 8-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2H-isoquinolin-1-one (CID 164882794) is 8-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2H-isoquinolin-1-one.
What is the SMILES notation for 8-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2H-isoquinolin-1-one?
The canonical SMILES for 8-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2H-isoquinolin-1-one is CN(C)Cc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3cc[nH]c(=O)c23)ccc1[C@@H]1CCOC1.
What is the InChIKey of 8-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2H-isoquinolin-1-one?
The InChIKey is OIWWWVGSIXQEQG-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-34(2)15-23-19(17-9-12-37-16-17)4-6-25(33-23)32-22-5-3-20(21-7-10-30-28(36)27(21)22)24-14-31-26-13-18(29)8-11-35(24)26/h3-8,10-11,13-14,17H,9,12,15-16H2,1-2H3,(H,30,36)(H,32,33)/t17-/m1/s1.
What are the key properties of 8-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2H-isoquinolin-1-one?
8-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2H-isoquinolin-1-one has a molecular weight of 498.56 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2H-isoquinolin-1-one is sourced from PubChem (CID 164882794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).