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

C25H24FN3O2 — CID 138633864

IUPACmethyl 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CC3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/C25H24FN3O2/c1-31-25(30)17-6-8-22-23(13-17)29-24(28-22)12-15-2-4-16(5-3-15)19-10-11-27-21-9-7-18(26)14-20(19)21/h6-11,13-16H,2-5,12H2,1H3,(H,28,29)
InChIKeyPTIORSVWVAXLBK-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.55
Rot. Bonds4

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

methyl 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 138633864) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is methyl 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate
PubChem CID138633864
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Namemethyl 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CC3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/C25H24FN3O2/c1-31-25(30)17-6-8-22-23(13-17)29-24(28-22)12-15-2-4-16(5-3-15)19-10-11-27-21-9-7-18(26)14-20(19)21/h6-11,13-16H,2-5,12H2,1H3,(H,28,29)
InChIKeyPTIORSVWVAXLBK-UHFFFAOYSA-N
XLogP5.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.55
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]methyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate (CID 138633864) is methyl 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CC3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.
What is the InChIKey of methyl 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is PTIORSVWVAXLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-31-25(30)17-6-8-22-23(13-17)29-24(28-22)12-15-2-4-16(5-3-15)19-10-11-27-21-9-7-18(26)14-20(19)21/h6-11,13-16H,2-5,12H2,1H3,(H,28,29).
What are the key properties of methyl 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 5.55, 4 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]methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138633864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).