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

C27H27FN4O — CID 138664061

IUPAC2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole
SMILESC[C@@H](c1nc2ccc(C3=NCCO3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C27H27FN4O/c1-16(26-31-24-8-6-19(14-25(24)32-26)27-30-12-13-33-27)17-2-4-18(5-3-17)21-10-11-29-23-9-7-20(28)15-22(21)23/h6-11,14-18H,2-5,12-13H2,1H3,(H,31,32)/t16-,17?,18?/m1/s1
InChIKeyZMXTZDRXLWRJJQ-WWDZGPRUSA-N
MW442.54 g/mol
LogP6.10
Rot. Bonds4

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

2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 138664061) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole
PubChem CID138664061
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole
SMILESC[C@@H](c1nc2ccc(C3=NCCO3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C27H27FN4O/c1-16(26-31-24-8-6-19(14-25(24)32-26)27-30-12-13-33-27)17-2-4-18(5-3-17)21-10-11-29-23-9-7-20(28)15-22(21)23/h6-11,14-18H,2-5,12-13H2,1H3,(H,31,32)/t16-,17?,18?/m1/s1
InChIKeyZMXTZDRXLWRJJQ-WWDZGPRUSA-N
XLogP6.10
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole (CID 138664061) is 2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole is C[C@@H](c1nc2ccc(C3=NCCO3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is ZMXTZDRXLWRJJQ-WWDZGPRUSA-N. The full InChI is InChI=1S/C27H27FN4O/c1-16(26-31-24-8-6-19(14-25(24)32-26)27-30-12-13-33-27)17-2-4-18(5-3-17)21-10-11-29-23-9-7-20(28)15-22(21)23/h6-11,14-18H,2-5,12-13H2,1H3,(H,31,32)/t16-,17?,18?/m1/s1.
What are the key properties of 2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole?
2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 442.54 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 138664061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).