5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-3-methyl-1,2,4-oxadiazole

C27H26FN5O — CID 138633874

IUPAC5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2ccc3nc([C@H](C)C4CCC(c5ccnc6ccc(F)cc56)CC4)[nH]c3c2)n1
InChIInChI=1S/C27H26FN5O/c1-15(26-31-24-9-7-19(13-25(24)32-26)27-30-16(2)33-34-27)17-3-5-18(6-4-17)21-11-12-29-23-10-8-20(28)14-22(21)23/h7-15,17-18H,3-6H2,1-2H3,(H,31,32)/t15-,17?,18?/m1/s1
InChIKeyDAPNGBQERDZNDH-FAEJEUNOSA-N
MW455.54 g/mol
LogP6.69
Rot. Bonds4

About 5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-3-methyl-1,2,4-oxadiazole

5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 138633874) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is 5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID138633874
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2ccc3nc([C@H](C)C4CCC(c5ccnc6ccc(F)cc56)CC4)[nH]c3c2)n1
InChIInChI=1S/C27H26FN5O/c1-15(26-31-24-9-7-19(13-25(24)32-26)27-30-16(2)33-34-27)17-3-5-18(6-4-17)21-11-12-29-23-10-8-20(28)14-22(21)23/h7-15,17-18H,3-6H2,1-2H3,(H,31,32)/t15-,17?,18?/m1/s1
InChIKeyDAPNGBQERDZNDH-FAEJEUNOSA-N
XLogP6.69
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-3-methyl-1,2,4-oxadiazole (CID 138633874) is 5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc(-c2ccc3nc([C@H](C)C4CCC(c5ccnc6ccc(F)cc56)CC4)[nH]c3c2)n1.
What is the InChIKey of 5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is DAPNGBQERDZNDH-FAEJEUNOSA-N. The full InChI is InChI=1S/C27H26FN5O/c1-15(26-31-24-9-7-19(13-25(24)32-26)27-30-16(2)33-34-27)17-3-5-18(6-4-17)21-11-12-29-23-10-8-20(28)14-22(21)23/h7-15,17-18H,3-6H2,1-2H3,(H,31,32)/t15-,17?,18?/m1/s1.
What are the key properties of 5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-3-methyl-1,2,4-oxadiazole?
5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 455.54 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 138633874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).