5-[4-[8-(2-fluoro-4-isocyanophenyl)quinolin-4-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole

C27H25FN4O2 — CID 58735193

IUPAC5-[4-[8-(2-fluoro-4-isocyanophenyl)quinolin-4-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILES[C-]#[N+]c1ccc(-c2cccc3c(OC4CCC(c5nc(C(C)C)no5)CC4)ccnc23)c(F)c1
InChIInChI=1S/C27H25FN4O2/c1-16(2)26-31-27(34-32-26)17-7-10-19(11-8-17)33-24-13-14-30-25-21(5-4-6-22(24)25)20-12-9-18(29-3)15-23(20)28/h4-6,9,12-17,19H,7-8,10-11H2,1-2H3
InChIKeySRSHSCPKHAHZJR-UHFFFAOYSA-N
MW456.52 g/mol
LogP7.20
Rot. Bonds5

About 5-[4-[8-(2-fluoro-4-isocyanophenyl)quinolin-4-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[4-[8-(2-fluoro-4-isocyanophenyl)quinolin-4-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 58735193) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 5-[4-[8-(2-fluoro-4-isocyanophenyl)quinolin-4-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[8-(2-fluoro-4-isocyanophenyl)quinolin-4-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID58735193
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name5-[4-[8-(2-fluoro-4-isocyanophenyl)quinolin-4-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILES[C-]#[N+]c1ccc(-c2cccc3c(OC4CCC(c5nc(C(C)C)no5)CC4)ccnc23)c(F)c1
InChIInChI=1S/C27H25FN4O2/c1-16(2)26-31-27(34-32-26)17-7-10-19(11-8-17)33-24-13-14-30-25-21(5-4-6-22(24)25)20-12-9-18(29-3)15-23(20)28/h4-6,9,12-17,19H,7-8,10-11H2,1-2H3
InChIKeySRSHSCPKHAHZJR-UHFFFAOYSA-N
XLogP7.20
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 142990428
5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 58735252
5-[4-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 58735213
5-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2,5-difluorophenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 88977338
5-[4-(2-methylpyrazolo[4,3-d]pyrimidin-7-yl)oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 141106672
3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide
CID 54673791
4-(4-propan-2-ylcyclohexyl)oxyquinoline
CID 155416383
N-methyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexan-1-amine
CID 63347914
(5-bromoquinolin-8-yl)-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methanamine
CID 115959894
N,N-difluoro-4-[7-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]oxytriazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide
CID 87784076
5-[1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 134706824
4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-8-methylquinoline
CID 58948339

Frequently Asked Questions

What is the IUPAC name of 5-[4-[8-(2-fluoro-4-isocyanophenyl)quinolin-4-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[8-(2-fluoro-4-isocyanophenyl)quinolin-4-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 58735193) is 5-[4-[8-(2-fluoro-4-isocyanophenyl)quinolin-4-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[8-(2-fluoro-4-isocyanophenyl)quinolin-4-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[8-(2-fluoro-4-isocyanophenyl)quinolin-4-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole is [C-]#[N+]c1ccc(-c2cccc3c(OC4CCC(c5nc(C(C)C)no5)CC4)ccnc23)c(F)c1.
What is the InChIKey of 5-[4-[8-(2-fluoro-4-isocyanophenyl)quinolin-4-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is SRSHSCPKHAHZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-16(2)26-31-27(34-32-26)17-7-10-19(11-8-17)33-24-13-14-30-25-21(5-4-6-22(24)25)20-12-9-18(29-3)15-23(20)28/h4-6,9,12-17,19H,7-8,10-11H2,1-2H3.
What are the key properties of 5-[4-[8-(2-fluoro-4-isocyanophenyl)quinolin-4-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-[8-(2-fluoro-4-isocyanophenyl)quinolin-4-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 456.52 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[8-(2-fluoro-4-isocyanophenyl)quinolin-4-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 58735193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).