ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate

C56H60F2N6O4 — CID 158615599

IUPACethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc2nc([C@@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2cc1C.CCOC(=O)c1cc2nc([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2cc1C
InChIInChI=1S/2C28H30FN3O2/c2*1-4-34-28(33)22-15-26-25(13-16(22)2)31-27(32-26)17(3)18-5-7-19(8-6-18)21-11-12-30-24-10-9-20(29)14-23(21)24/h2*9-15,17-19H,4-8H2,1-3H3,(H,31,32)/t2*17-,18?,19?/m10/s1
InChIKeyHXISJQKTTNKRDO-ZHMYXBHLSA-N
MW919.13 g/mol
LogP13.63
Rot. Bonds10

About ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate

ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate (PubChem CID 158615599) has the molecular formula C56H60F2N6O4 and a molecular weight of 919.13 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate
PubChem CID158615599
Molecular FormulaC56H60F2N6O4
Molecular Weight919.13 g/mol
Exact Mass918.46
IUPAC Nameethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc2nc([C@@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2cc1C.CCOC(=O)c1cc2nc([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2cc1C
InChIInChI=1S/2C28H30FN3O2/c2*1-4-34-28(33)22-15-26-25(13-16(22)2)31-27(32-26)17(3)18-5-7-19(8-6-18)21-11-12-30-24-10-9-20(29)14-23(21)24/h2*9-15,17-19H,4-8H2,1-3H3,(H,31,32)/t2*17-,18?,19?/m10/s1
InChIKeyHXISJQKTTNKRDO-ZHMYXBHLSA-N
XLogP13.63
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.13
LogP ≤ 513.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate (CID 158615599) is ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate is CCOC(=O)c1cc2nc([C@@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2cc1C.CCOC(=O)c1cc2nc([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2cc1C.
What is the InChIKey of ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate?
The InChIKey is HXISJQKTTNKRDO-ZHMYXBHLSA-N. The full InChI is InChI=1S/2C28H30FN3O2/c2*1-4-34-28(33)22-15-26-25(13-16(22)2)31-27(32-26)17(3)18-5-7-19(8-6-18)21-11-12-30-24-10-9-20(29)14-23(21)24/h2*9-15,17-19H,4-8H2,1-3H3,(H,31,32)/t2*17-,18?,19?/m10/s1.
What are the key properties of ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate?
ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate has a molecular weight of 919.13 g/mol, XLogP of 13.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 158615599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).