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

C24H18FN7O2 — CID 59726939

IUPAC7-ethyl-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
SMILES[C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5c(F)cccc53)c(=O)n4CC)c2c1
InChIInChI=1S/C24H18FN7O2/c1-3-30-20-12-27-23(31-13-28-17-8-7-14(26-2)11-19(17)31)29-22(20)32(24(30)33)18-9-10-34-21-15(18)5-4-6-16(21)25/h4-8,11-13,18H,3,9-10H2,1H3
InChIKeyIPUIHFCWRUFTRW-UHFFFAOYSA-N
MW455.45 g/mol
LogP4.01
Rot. Bonds3

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

7-ethyl-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one (PubChem CID 59726939) has the molecular formula C24H18FN7O2 and a molecular weight of 455.45 g/mol. Its IUPAC name is 7-ethyl-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one.

Molecular Properties

Compound Name7-ethyl-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
PubChem CID59726939
Molecular FormulaC24H18FN7O2
Molecular Weight455.45 g/mol
Exact Mass455.15
IUPAC Name7-ethyl-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
SMILES[C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5c(F)cccc53)c(=O)n4CC)c2c1
InChIInChI=1S/C24H18FN7O2/c1-3-30-20-12-27-23(31-13-28-17-8-7-14(26-2)11-19(17)31)29-22(20)32(24(30)33)18-9-10-34-21-15(18)5-4-6-16(21)25/h4-8,11-13,18H,3,9-10H2,1H3
InChIKeyIPUIHFCWRUFTRW-UHFFFAOYSA-N
XLogP4.01
TPSA84.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-ethyl-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)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
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 7-ethyl-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one?
The IUPAC name of 7-ethyl-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one (CID 59726939) is 7-ethyl-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one.
What is the SMILES notation for 7-ethyl-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one?
The canonical SMILES for 7-ethyl-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one is [C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5c(F)cccc53)c(=O)n4CC)c2c1.
What is the InChIKey of 7-ethyl-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one?
The InChIKey is IPUIHFCWRUFTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN7O2/c1-3-30-20-12-27-23(31-13-28-17-8-7-14(26-2)11-19(17)31)29-22(20)32(24(30)33)18-9-10-34-21-15(18)5-4-6-16(21)25/h4-8,11-13,18H,3,9-10H2,1H3.
What are the key properties of 7-ethyl-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one?
7-ethyl-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one has a molecular weight of 455.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one is sourced from PubChem (CID 59726939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).