(3S)-N-(1-fluoroisoquinolin-3-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

C18H19FN4O2 — CID 54588500

IUPAC(3S)-N-(1-fluoroisoquinolin-3-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILES[O-][N+]12CCC(CC1)[C@]1(CN=C(Nc3cc4ccccc4c(F)n3)O1)C2
InChIInChI=1S/C18H19FN4O2/c19-16-14-4-2-1-3-12(14)9-15(21-16)22-17-20-10-18(25-17)11-23(24)7-5-13(18)6-8-23/h1-4,9,13H,5-8,10-11H2,(H,20,21,22)/t13?,18-,23?/m0/s1
InChIKeyPRCOHTYIOGDRMA-XJCQOYGMSA-N
MW342.37 g/mol
LogP2.65
Rot. Bonds1

About (3S)-N-(1-fluoroisoquinolin-3-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

(3S)-N-(1-fluoroisoquinolin-3-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 54588500) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is (3S)-N-(1-fluoroisoquinolin-3-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(3S)-N-(1-fluoroisoquinolin-3-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID54588500
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name(3S)-N-(1-fluoroisoquinolin-3-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILES[O-][N+]12CCC(CC1)[C@]1(CN=C(Nc3cc4ccccc4c(F)n3)O1)C2
InChIInChI=1S/C18H19FN4O2/c19-16-14-4-2-1-3-12(14)9-15(21-16)22-17-20-10-18(25-17)11-23(24)7-5-13(18)6-8-23/h1-4,9,13H,5-8,10-11H2,(H,20,21,22)/t13?,18-,23?/m0/s1
InChIKeyPRCOHTYIOGDRMA-XJCQOYGMSA-N
XLogP2.65
TPSA69.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-fluoroisoquinolin-3-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of (3S)-N-(1-fluoroisoquinolin-3-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 54588500) is (3S)-N-(1-fluoroisoquinolin-3-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (3S)-N-(1-fluoroisoquinolin-3-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for (3S)-N-(1-fluoroisoquinolin-3-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is [O-][N+]12CCC(CC1)[C@]1(CN=C(Nc3cc4ccccc4c(F)n3)O1)C2.
What is the InChIKey of (3S)-N-(1-fluoroisoquinolin-3-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is PRCOHTYIOGDRMA-XJCQOYGMSA-N. The full InChI is InChI=1S/C18H19FN4O2/c19-16-14-4-2-1-3-12(14)9-15(21-16)22-17-20-10-18(25-17)11-23(24)7-5-13(18)6-8-23/h1-4,9,13H,5-8,10-11H2,(H,20,21,22)/t13?,18-,23?/m0/s1.
What are the key properties of (3S)-N-(1-fluoroisoquinolin-3-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
(3S)-N-(1-fluoroisoquinolin-3-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine has a molecular weight of 342.37 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-fluoroisoquinolin-3-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 54588500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).