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

C23H16FN7O2 — CID 59726938

IUPAC9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one
SMILES[C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n([C@@H]3CCOc5c(F)cccc53)c(=O)n4C)c2c1
InChIInChI=1S/C23H16FN7O2/c1-25-13-6-7-16-18(10-13)30(12-27-16)22-26-11-19-21(28-22)31(23(32)29(19)2)17-8-9-33-20-14(17)4-3-5-15(20)24/h3-7,10-12,17H,8-9H2,2H3/t17-/m1/s1
InChIKeyGCMMKCIYFBOLFU-QGZVFWFLSA-N
MW441.43 g/mol
LogP3.53
Rot. Bonds2

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

9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one (PubChem CID 59726938) has the molecular formula C23H16FN7O2 and a molecular weight of 441.43 g/mol. Its IUPAC name is 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one.

Molecular Properties

Compound Name9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one
PubChem CID59726938
Molecular FormulaC23H16FN7O2
Molecular Weight441.43 g/mol
Exact Mass441.13
IUPAC Name9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one
SMILES[C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n([C@@H]3CCOc5c(F)cccc53)c(=O)n4C)c2c1
InChIInChI=1S/C23H16FN7O2/c1-25-13-6-7-16-18(10-13)30(12-27-16)22-26-11-19-21(28-22)31(23(32)29(19)2)17-8-9-33-20-14(17)4-3-5-15(20)24/h3-7,10-12,17H,8-9H2,2H3/t17-/m1/s1
InChIKeyGCMMKCIYFBOLFU-QGZVFWFLSA-N
XLogP3.53
TPSA84.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-7-methylpurin-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

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
N-(2-(4-ethoxybenzyl)-1-(cyclopropylmethyl)-1H-benzo[d]imidazol-5-yl)-N-methylpiperidine-1-carboxamide
CID 22181294
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-(benzimidazol-1-yl)-9-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 46879483
(+/-)-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
2-(benzimidazol-1-yl)-9-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 46879545
(S)-2-(1H-benzo[d]imidazol-1-yl)-9-(8-fluorochroman-4-yl)-7H-purin-8(9H)-one
CID 46879546

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)-7-methylpurin-8-one?
The IUPAC name of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one (CID 59726938) is 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one.
What is the SMILES notation for 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one?
The canonical SMILES for 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one is [C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n([C@@H]3CCOc5c(F)cccc53)c(=O)n4C)c2c1.
What is the InChIKey of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one?
The InChIKey is GCMMKCIYFBOLFU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H16FN7O2/c1-25-13-6-7-16-18(10-13)30(12-27-16)22-26-11-19-21(28-22)31(23(32)29(19)2)17-8-9-33-20-14(17)4-3-5-15(20)24/h3-7,10-12,17H,8-9H2,2H3/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)-7-methylpurin-8-one?
9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one has a molecular weight of 441.43 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 8 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)-7-methylpurin-8-one is sourced from PubChem (CID 59726938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).