3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione

C21H17FN2O2 — CID 123812154

IUPAC3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione
SMILESCC(C)c1nc2c(n1Cc1ccc(F)cc1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C21H17FN2O2/c1-12(2)21-23-17-15-5-3-4-6-16(15)19(25)20(26)18(17)24(21)11-13-7-9-14(22)10-8-13/h3-10,12H,11H2,1-2H3
InChIKeyNYMRPHHHLUHDCR-UHFFFAOYSA-N
MW348.38 g/mol
LogP4.24
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione

3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione (PubChem CID 123812154) has the molecular formula C21H17FN2O2 and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione
PubChem CID123812154
Molecular FormulaC21H17FN2O2
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione
SMILESCC(C)c1nc2c(n1Cc1ccc(F)cc1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C21H17FN2O2/c1-12(2)21-23-17-15-5-3-4-6-16(15)19(25)20(26)18(17)24(21)11-13-7-9-14(22)10-8-13/h3-10,12H,11H2,1-2H3
InChIKeyNYMRPHHHLUHDCR-UHFFFAOYSA-N
XLogP4.24
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione
CID 123911639
3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione
CID 157330930
1-benzyl-4,5-diphenyl-2-propan-2-ylimidazole
CID 102274301
3-benzyl-5-(2,4-difluorophenyl)-2-propan-2-ylimidazol-4-amine
CID 113228766
3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione
CID 91972714
2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione
CID 160678632
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
N-[(1R)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]formamide
CID 7366525
4-fluoro-N-[[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]methyl]benzamide
CID 17008866
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2086713
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040
(2R)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2618889

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione (CID 123812154) is 3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione is CC(C)c1nc2c(n1Cc1ccc(F)cc1)C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione?
The InChIKey is NYMRPHHHLUHDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2/c1-12(2)21-23-17-15-5-3-4-6-16(15)19(25)20(26)18(17)24(21)11-13-7-9-14(22)10-8-13/h3-10,12H,11H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione?
3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione has a molecular weight of 348.38 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione is sourced from PubChem (CID 123812154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).