N-[4-[5-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropanamide

C21H21FN4O2 — CID 167816731

IUPACN-[4-[5-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(-c2noc(-c3cc4c(cc3F)CNCC4)n2)cc1
InChIInChI=1S/C21H21FN4O2/c1-12(2)20(27)24-16-5-3-13(4-6-16)19-25-21(28-26-19)17-9-14-7-8-23-11-15(14)10-18(17)22/h3-6,9-10,12,23H,7-8,11H2,1-2H3,(H,24,27)
InChIKeyPSIMPODBXZUPCU-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.78
Rot. Bonds4

About N-[4-[5-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropanamide

N-[4-[5-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropanamide (PubChem CID 167816731) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[4-[5-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[5-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropanamide
PubChem CID167816731
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC NameN-[4-[5-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(-c2noc(-c3cc4c(cc3F)CNCC4)n2)cc1
InChIInChI=1S/C21H21FN4O2/c1-12(2)20(27)24-16-5-3-13(4-6-16)19-25-21(28-26-19)17-9-14-7-8-23-11-15(14)10-18(17)22/h3-6,9-10,12,23H,7-8,11H2,1-2H3,(H,24,27)
InChIKeyPSIMPODBXZUPCU-UHFFFAOYSA-N
XLogP3.78
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[5-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropanamide (CID 167816731) is N-[4-[5-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[5-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[5-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(-c2noc(-c3cc4c(cc3F)CNCC4)n2)cc1.
What is the InChIKey of N-[4-[5-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropanamide?
The InChIKey is PSIMPODBXZUPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-12(2)20(27)24-16-5-3-13(4-6-16)19-25-21(28-26-19)17-9-14-7-8-23-11-15(14)10-18(17)22/h3-6,9-10,12,23H,7-8,11H2,1-2H3,(H,24,27).
What are the key properties of N-[4-[5-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropanamide?
N-[4-[5-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropanamide has a molecular weight of 380.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 167816731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).