2-(benzimidazol-1-yl)-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-7H-purin-8-one

C22H18FN7O — CID 59846523

IUPAC2-(benzimidazol-1-yl)-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-7H-purin-8-one
SMILESCN1Cc2c(F)cccc2C(n2c(=O)[nH]c3cnc(-n4cnc5ccccc54)nc32)C1
InChIInChI=1S/C22H18FN7O/c1-28-10-14-13(5-4-6-15(14)23)19(11-28)30-20-17(26-22(30)31)9-24-21(27-20)29-12-25-16-7-2-3-8-18(16)29/h2-9,12,19H,10-11H2,1H3,(H,26,31)
InChIKeyVSYOPNYIXIHRGB-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.63
Rot. Bonds2

About 2-(benzimidazol-1-yl)-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-7H-purin-8-one

2-(benzimidazol-1-yl)-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-7H-purin-8-one (PubChem CID 59846523) has the molecular formula C22H18FN7O and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-7H-purin-8-one
PubChem CID59846523
Molecular FormulaC22H18FN7O
Molecular Weight415.43 g/mol
Exact Mass415.16
IUPAC Name2-(benzimidazol-1-yl)-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-7H-purin-8-one
SMILESCN1Cc2c(F)cccc2C(n2c(=O)[nH]c3cnc(-n4cnc5ccccc54)nc32)C1
InChIInChI=1S/C22H18FN7O/c1-28-10-14-13(5-4-6-15(14)23)19(11-28)30-20-17(26-22(30)31)9-24-21(27-20)29-12-25-16-7-2-3-8-18(16)29/h2-9,12,19H,10-11H2,1H3,(H,26,31)
InChIKeyVSYOPNYIXIHRGB-UHFFFAOYSA-N
XLogP2.63
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-7H-purin-8-one?
The IUPAC name of 2-(benzimidazol-1-yl)-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-7H-purin-8-one (CID 59846523) is 2-(benzimidazol-1-yl)-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(benzimidazol-1-yl)-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-(benzimidazol-1-yl)-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-7H-purin-8-one is CN1Cc2c(F)cccc2C(n2c(=O)[nH]c3cnc(-n4cnc5ccccc54)nc32)C1.
What is the InChIKey of 2-(benzimidazol-1-yl)-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-7H-purin-8-one?
The InChIKey is VSYOPNYIXIHRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O/c1-28-10-14-13(5-4-6-15(14)23)19(11-28)30-20-17(26-22(30)31)9-24-21(27-20)29-12-25-16-7-2-3-8-18(16)29/h2-9,12,19H,10-11H2,1H3,(H,26,31).
What are the key properties of 2-(benzimidazol-1-yl)-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-7H-purin-8-one?
2-(benzimidazol-1-yl)-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-7H-purin-8-one has a molecular weight of 415.43 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-7H-purin-8-one is sourced from PubChem (CID 59846523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).