9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one

C22H13F2N7O2 — CID 59726942

IUPAC9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one
SMILES[C-]#[N+]c1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)ccc(F)c65)c4n3)c2c1
InChIInChI=1S/C22H13F2N7O2/c1-25-11-2-5-14-17(8-11)30(10-27-14)21-26-9-15-20(29-21)31(22(32)28-15)16-6-7-33-19-13(24)4-3-12(23)18(16)19/h2-5,8-10,16H,6-7H2,(H,28,32)/t16-/m1/s1
InChIKeyDDHCWRSWDVGFRK-MRXNPFEDSA-N
MW445.39 g/mol
LogP3.66
Rot. Bonds2

About 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one

9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one (PubChem CID 59726942) has the molecular formula C22H13F2N7O2 and a molecular weight of 445.39 g/mol. Its IUPAC name is 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one
PubChem CID59726942
Molecular FormulaC22H13F2N7O2
Molecular Weight445.39 g/mol
Exact Mass445.11
IUPAC Name9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one
SMILES[C-]#[N+]c1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)ccc(F)c65)c4n3)c2c1
InChIInChI=1S/C22H13F2N7O2/c1-25-11-2-5-14-17(8-11)30(10-27-14)21-26-9-15-20(29-21)31(22(32)28-15)16-6-7-33-19-13(24)4-3-12(23)18(16)19/h2-5,8-10,16H,6-7H2,(H,28,32)/t16-/m1/s1
InChIKeyDDHCWRSWDVGFRK-MRXNPFEDSA-N
XLogP3.66
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one?
The IUPAC name of 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one (CID 59726942) is 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one.
What is the SMILES notation for 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one?
The canonical SMILES for 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one is [C-]#[N+]c1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)ccc(F)c65)c4n3)c2c1.
What is the InChIKey of 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one?
The InChIKey is DDHCWRSWDVGFRK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H13F2N7O2/c1-25-11-2-5-14-17(8-11)30(10-27-14)21-26-9-15-20(29-21)31(22(32)28-15)16-6-7-33-19-13(24)4-3-12(23)18(16)19/h2-5,8-10,16H,6-7H2,(H,28,32)/t16-/m1/s1.
What are the key properties of 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one?
9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one has a molecular weight of 445.39 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one is sourced from PubChem (CID 59726942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).