9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one;9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one

C44H28F8N12O4 — CID 160966448

IUPAC9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one;9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4cc(C(F)(F)F)ccc43)nc2n1[C@@H]1CCOc2c(F)cccc21.O=c1[nH]c2cnc(-n3cnc4ccc(C(F)(F)F)cc43)nc2n1[C@@H]1CCOc2c(F)cccc21
InChIInChI=1S/2C22H14F4N6O2/c23-13-3-1-2-12-16(6-7-34-18(12)13)32-19-15(29-21(32)33)9-27-20(30-19)31-10-28-14-8-11(22(24,25)26)4-5-17(14)31;23-13-3-1-2-12-16(6-7-34-18(12)13)32-19-15(29-21(32)33)9-27-20(30-19)31-10-28-14-5-4-11(8-17(14)31)22(24,25)26/h2*1-5,8-10,16H,6-7H2,(H,29,33)/t2*16-/m11/s1
InChIKeySXRMOKNNEUWVGA-RWVWGXEFSA-N
MW940.77 g/mol
LogP7.98
Rot. Bonds4

About 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one;9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one

9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one;9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one (PubChem CID 160966448) has the molecular formula C44H28F8N12O4 and a molecular weight of 940.77 g/mol. Its IUPAC name is 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one;9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one;9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one
PubChem CID160966448
Molecular FormulaC44H28F8N12O4
Molecular Weight940.77 g/mol
Exact Mass940.22
IUPAC Name9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one;9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4cc(C(F)(F)F)ccc43)nc2n1[C@@H]1CCOc2c(F)cccc21.O=c1[nH]c2cnc(-n3cnc4ccc(C(F)(F)F)cc43)nc2n1[C@@H]1CCOc2c(F)cccc21
InChIInChI=1S/2C22H14F4N6O2/c23-13-3-1-2-12-16(6-7-34-18(12)13)32-19-15(29-21(32)33)9-27-20(30-19)31-10-28-14-8-11(22(24,25)26)4-5-17(14)31;23-13-3-1-2-12-16(6-7-34-18(12)13)32-19-15(29-21(32)33)9-27-20(30-19)31-10-28-14-5-4-11(8-17(14)31)22(24,25)26/h2*1-5,8-10,16H,6-7H2,(H,29,33)/t2*16-/m11/s1
InChIKeySXRMOKNNEUWVGA-RWVWGXEFSA-N
XLogP7.98
TPSA181.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.77
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one;9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one with MolForge

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Related Compounds

1-(9-(8-fluorochroman-4-yl)-8-oxo-8,9-dihydro-7H-purin-2-yl)-1H-benzo[d]imidazole-6-carbonitrile
CID 45375956
(R)-2-(1H-benzo[d]imidazol-1-yl)-9-(8-fluorochroman-4-yl)-7H-purin-8(9H)-one
CID 11844913
2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 11951225
2-(6-chloro-1H-benzo[d]imidazol-1-yl)-9-(8-fluorochroman-4-yl)-7H-purin-8(9H)-one
CID 45375954
(+/-)-2-(1H-benzo[d]imidazol-1-yl)-9-(chroman-4-yl)-7H-purin-8(9H)-one
CID 46879422
2-(benzimidazol-1-yl)-9-(5-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 46879423
(+/-)-2-(1H-benzo[d]imidazol-1-yl)-9-(7-fluorochroman-4-yl)-7H-purin-8(9H)-one
CID 46879484
2-(benzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 46879485
(S)-2-(1H-benzo[d]imidazol-1-yl)-9-(8-fluorochroman-4-yl)-7H-purin-8(9H)-one
CID 46879546
9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one
CID 56592817
8H-Purin-8-one, 2-(6-fluoro-1H-benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]-7,9-dihydro-
CID 49831024
US11834453, Example 454
CID 167318632

Frequently Asked Questions

What is the IUPAC name of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one;9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one?
The IUPAC name of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one;9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one (CID 160966448) is 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one;9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one.
What is the SMILES notation for 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one;9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one?
The canonical SMILES for 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one;9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4cc(C(F)(F)F)ccc43)nc2n1[C@@H]1CCOc2c(F)cccc21.O=c1[nH]c2cnc(-n3cnc4ccc(C(F)(F)F)cc43)nc2n1[C@@H]1CCOc2c(F)cccc21.
What is the InChIKey of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one;9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one?
The InChIKey is SXRMOKNNEUWVGA-RWVWGXEFSA-N. The full InChI is InChI=1S/2C22H14F4N6O2/c23-13-3-1-2-12-16(6-7-34-18(12)13)32-19-15(29-21(32)33)9-27-20(30-19)31-10-28-14-8-11(22(24,25)26)4-5-17(14)31;23-13-3-1-2-12-16(6-7-34-18(12)13)32-19-15(29-21(32)33)9-27-20(30-19)31-10-28-14-5-4-11(8-17(14)31)22(24,25)26/h2*1-5,8-10,16H,6-7H2,(H,29,33)/t2*16-/m11/s1.
What are the key properties of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one;9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one?
9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one;9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one has a molecular weight of 940.77 g/mol, XLogP of 7.98, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one;9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one is sourced from PubChem (CID 160966448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).