3-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,2,4-oxadiazole;5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,3-oxazole;6-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole

C78H73F3N12O4 — CID 160646064

IUPAC3-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,2,4-oxadiazole;5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,3-oxazole;6-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole
SMILESC[C@@H](c1nc2cc3c(cc2[nH]1)OCO3)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2ccc(-c3cnco3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2ccc(-c3ncon3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C27H25FN4O.C26H24FN5O.C25H24FN3O2/c1-16(27-31-24-8-6-19(12-25(24)32-27)26-14-29-15-33-26)17-2-4-18(5-3-17)21-10-11-30-23-9-7-20(28)13-22(21)23;1-15(25-30-23-8-6-18(12-24(23)31-25)26-29-14-33-32-26)16-2-4-17(5-3-16)20-10-11-28-22-9-7-19(27)13-21(20)22;1-14(25-28-21-11-23-24(31-13-30-23)12-22(21)29-25)15-2-4-16(5-3-15)18-8-9-27-20-7-6-17(26)10-19(18)20/h6-18H,2-5H2,1H3,(H,31,32);6-17H,2-5H2,1H3,(H,30,31);6-12,14-16H,2-5,13H2,1H3,(H,28,29)/t16-,17?,18?;15-,16?,17?;14-,15?,16?/m111/s1
InChIKeyRJULESJXZCQVFU-UUTNWBSXSA-N
MW1299.52 g/mol
LogP19.42
Rot. Bonds11

About 3-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,2,4-oxadiazole;5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,3-oxazole;6-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole

3-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,2,4-oxadiazole;5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,3-oxazole;6-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole (PubChem CID 160646064) has the molecular formula C78H73F3N12O4 and a molecular weight of 1299.52 g/mol. Its IUPAC name is 3-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,2,4-oxadiazole;5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,3-oxazole;6-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole.

Molecular Properties

Compound Name3-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,2,4-oxadiazole;5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,3-oxazole;6-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole
PubChem CID160646064
Molecular FormulaC78H73F3N12O4
Molecular Weight1299.52 g/mol
Exact Mass1298.58
IUPAC Name3-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,2,4-oxadiazole;5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,3-oxazole;6-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole
SMILESC[C@@H](c1nc2cc3c(cc2[nH]1)OCO3)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2ccc(-c3cnco3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2ccc(-c3ncon3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C27H25FN4O.C26H24FN5O.C25H24FN3O2/c1-16(27-31-24-8-6-19(12-25(24)32-27)26-14-29-15-33-26)17-2-4-18(5-3-17)21-10-11-30-23-9-7-20(28)13-22(21)23;1-15(25-30-23-8-6-18(12-24(23)31-25)26-29-14-33-32-26)16-2-4-17(5-3-16)20-10-11-28-22-9-7-19(27)13-21(20)22;1-14(25-28-21-11-23-24(31-13-30-23)12-22(21)29-25)15-2-4-16(5-3-15)18-8-9-27-20-7-6-17(26)10-19(18)20/h6-18H,2-5H2,1H3,(H,31,32);6-17H,2-5H2,1H3,(H,30,31);6-12,14-16H,2-5,13H2,1H3,(H,28,29)/t16-,17?,18?;15-,16?,17?;14-,15?,16?/m111/s1
InChIKeyRJULESJXZCQVFU-UUTNWBSXSA-N
XLogP19.42
TPSA208.12 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms97
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.52
LogP ≤ 519.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 3-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,2,4-oxadiazole;5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,3-oxazole;6-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,2,4-oxadiazole;5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,3-oxazole;6-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole?
The IUPAC name of 3-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,2,4-oxadiazole;5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,3-oxazole;6-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole (CID 160646064) is 3-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,2,4-oxadiazole;5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,3-oxazole;6-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole.
What is the SMILES notation for 3-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,2,4-oxadiazole;5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,3-oxazole;6-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole?
The canonical SMILES for 3-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,2,4-oxadiazole;5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,3-oxazole;6-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole is C[C@@H](c1nc2cc3c(cc2[nH]1)OCO3)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2ccc(-c3cnco3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2ccc(-c3ncon3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 3-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,2,4-oxadiazole;5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,3-oxazole;6-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole?
The InChIKey is RJULESJXZCQVFU-UUTNWBSXSA-N. The full InChI is InChI=1S/C27H25FN4O.C26H24FN5O.C25H24FN3O2/c1-16(27-31-24-8-6-19(12-25(24)32-27)26-14-29-15-33-26)17-2-4-18(5-3-17)21-10-11-30-23-9-7-20(28)13-22(21)23;1-15(25-30-23-8-6-18(12-24(23)31-25)26-29-14-33-32-26)16-2-4-17(5-3-16)20-10-11-28-22-9-7-19(27)13-21(20)22;1-14(25-28-21-11-23-24(31-13-30-23)12-22(21)29-25)15-2-4-16(5-3-15)18-8-9-27-20-7-6-17(26)10-19(18)20/h6-18H,2-5H2,1H3,(H,31,32);6-17H,2-5H2,1H3,(H,30,31);6-12,14-16H,2-5,13H2,1H3,(H,28,29)/t16-,17?,18?;15-,16?,17?;14-,15?,16?/m111/s1.
What are the key properties of 3-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,2,4-oxadiazole;5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,3-oxazole;6-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole?
3-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,2,4-oxadiazole;5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,3-oxazole;6-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole has a molecular weight of 1299.52 g/mol, XLogP of 19.42, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,2,4-oxadiazole;5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-1,3-oxazole;6-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole is sourced from PubChem (CID 160646064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).