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

C22H14FN7O2 — CID 59726928

IUPAC9-[(4R)-8-fluoro-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)cccc65)c4n3)c2c1
InChIInChI=1S/C22H14FN7O2/c1-24-12-5-6-15-18(9-12)29(11-26-15)21-25-10-16-20(28-21)30(22(31)27-16)17-7-8-32-19-13(17)3-2-4-14(19)23/h2-6,9-11,17H,7-8H2,(H,27,31)/t17-/m1/s1
InChIKeyPTWUKFBPDYNLLD-QGZVFWFLSA-N
MW427.40 g/mol
LogP3.52
Rot. Bonds2

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

9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one (PubChem CID 59726928) has the molecular formula C22H14FN7O2 and a molecular weight of 427.40 g/mol. Its IUPAC name is 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one
PubChem CID59726928
Molecular FormulaC22H14FN7O2
Molecular Weight427.40 g/mol
Exact Mass427.12
IUPAC Name9-[(4R)-8-fluoro-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)cccc65)c4n3)c2c1
InChIInChI=1S/C22H14FN7O2/c1-24-12-5-6-15-18(9-12)29(11-26-15)21-25-10-16-20(28-21)30(22(31)27-16)17-7-8-32-19-13(17)3-2-4-14(19)23/h2-6,9-11,17H,7-8H2,(H,27,31)/t17-/m1/s1
InChIKeyPTWUKFBPDYNLLD-QGZVFWFLSA-N
XLogP3.52
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one?
The IUPAC name of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one (CID 59726928) is 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one.
What is the SMILES notation for 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one?
The canonical SMILES for 9-[(4R)-8-fluoro-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)cccc65)c4n3)c2c1.
What is the InChIKey of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one?
The InChIKey is PTWUKFBPDYNLLD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H14FN7O2/c1-24-12-5-6-15-18(9-12)29(11-26-15)21-25-10-16-20(28-21)30(22(31)27-16)17-7-8-32-19-13(17)3-2-4-14(19)23/h2-6,9-11,17H,7-8H2,(H,27,31)/t17-/m1/s1.
What are the key properties of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one?
9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one has a molecular weight of 427.40 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one is sourced from PubChem (CID 59726928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).