(8S)-8-(5-amino-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine

C13H16FN3O — CID 58304315

IUPAC(8S)-8-(5-amino-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine
SMILESC[C@]1(c2cc(N)ccc2F)N=C(N)OCC12CC2
InChIInChI=1S/C13H16FN3O/c1-12(9-6-8(15)2-3-10(9)14)13(4-5-13)7-18-11(16)17-12/h2-3,6H,4-5,7,15H2,1H3,(H2,16,17)/t12-/m1/s1
InChIKeyQQXZTTMTSCCYEV-GFCCVEGCSA-N
MW249.29 g/mol
LogP1.75
Rot. Bonds1

About (8S)-8-(5-amino-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine

(8S)-8-(5-amino-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine (PubChem CID 58304315) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is (8S)-8-(5-amino-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine.

Molecular Properties

Compound Name(8S)-8-(5-amino-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine
PubChem CID58304315
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name(8S)-8-(5-amino-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine
SMILESC[C@]1(c2cc(N)ccc2F)N=C(N)OCC12CC2
InChIInChI=1S/C13H16FN3O/c1-12(9-6-8(15)2-3-10(9)14)13(4-5-13)7-18-11(16)17-12/h2-3,6H,4-5,7,15H2,1H3,(H2,16,17)/t12-/m1/s1
InChIKeyQQXZTTMTSCCYEV-GFCCVEGCSA-N
XLogP1.75
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-(5-amino-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine?
The IUPAC name of (8S)-8-(5-amino-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine (CID 58304315) is (8S)-8-(5-amino-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine.
What is the SMILES notation for (8S)-8-(5-amino-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine?
The canonical SMILES for (8S)-8-(5-amino-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine is C[C@]1(c2cc(N)ccc2F)N=C(N)OCC12CC2.
What is the InChIKey of (8S)-8-(5-amino-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine?
The InChIKey is QQXZTTMTSCCYEV-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-12(9-6-8(15)2-3-10(9)14)13(4-5-13)7-18-11(16)17-12/h2-3,6H,4-5,7,15H2,1H3,(H2,16,17)/t12-/m1/s1.
What are the key properties of (8S)-8-(5-amino-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine?
(8S)-8-(5-amino-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine has a molecular weight of 249.29 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(5-amino-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine is sourced from PubChem (CID 58304315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).