2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylic acid

C24H22FN3O2 — CID 138664418

IUPAC2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CC3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/C24H22FN3O2/c25-17-6-8-20-19(13-17)18(9-10-26-20)15-3-1-14(2-4-15)11-23-27-21-7-5-16(24(29)30)12-22(21)28-23/h5-10,12-15H,1-4,11H2,(H,27,28)(H,29,30)
InChIKeyFVMVWLNXMCITCM-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.46
Rot. Bonds4

About 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylic acid

2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 138664418) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID138664418
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CC3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/C24H22FN3O2/c25-17-6-8-20-19(13-17)18(9-10-26-20)15-3-1-14(2-4-15)11-23-27-21-7-5-16(24(29)30)12-22(21)28-23/h5-10,12-15H,1-4,11H2,(H,27,28)(H,29,30)
InChIKeyFVMVWLNXMCITCM-UHFFFAOYSA-N
XLogP5.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylic acid (CID 138664418) is 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CC3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.
What is the InChIKey of 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is FVMVWLNXMCITCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c25-17-6-8-20-19(13-17)18(9-10-26-20)15-3-1-14(2-4-15)11-23-27-21-7-5-16(24(29)30)12-22(21)28-23/h5-10,12-15H,1-4,11H2,(H,27,28)(H,29,30).
What are the key properties of 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylic acid?
2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 403.46 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 138664418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).