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

C24H22FN3O2 — CID 138633869

IUPACmethyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/C24H22FN3O2/c1-30-24(29)16-6-8-21-22(12-16)28-23(27-21)15-4-2-14(3-5-15)18-10-11-26-20-9-7-17(25)13-19(18)20/h6-15H,2-5H2,1H3,(H,27,28)
InChIKeyKFPAPGAZQCIEMR-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.48
Rot. Bonds3

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

methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxylate (PubChem CID 138633869) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxylate
PubChem CID138633869
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Namemethyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/C24H22FN3O2/c1-30-24(29)16-6-8-21-22(12-16)28-23(27-21)15-4-2-14(3-5-15)18-10-11-26-20-9-7-17(25)13-19(18)20/h6-15H,2-5H2,1H3,(H,27,28)
InChIKeyKFPAPGAZQCIEMR-UHFFFAOYSA-N
XLogP5.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxylate (CID 138633869) is methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.
What is the InChIKey of methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is KFPAPGAZQCIEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-30-24(29)16-6-8-21-22(12-16)28-23(27-21)15-4-2-14(3-5-15)18-10-11-26-20-9-7-17(25)13-19(18)20/h6-15H,2-5H2,1H3,(H,27,28).
What are the key properties of methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138633869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).