(4-amino-2-fluoro-5-methoxyphenyl)-(1-oxa-6-azaspiro[3.3]heptan-6-yl)methanone

C13H15FN2O3 — CID 90104769

IUPAC(4-amino-2-fluoro-5-methoxyphenyl)-(1-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
SMILESCOc1cc(C(=O)N2CC3(CCO3)C2)c(F)cc1N
InChIInChI=1S/C13H15FN2O3/c1-18-11-4-8(9(14)5-10(11)15)12(17)16-6-13(7-16)2-3-19-13/h4-5H,2-3,6-7,15H2,1H3
InChIKeyVTILMCRUWUNQGX-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.03
Rot. Bonds2

About (4-amino-2-fluoro-5-methoxyphenyl)-(1-oxa-6-azaspiro[3.3]heptan-6-yl)methanone

(4-amino-2-fluoro-5-methoxyphenyl)-(1-oxa-6-azaspiro[3.3]heptan-6-yl)methanone (PubChem CID 90104769) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is (4-amino-2-fluoro-5-methoxyphenyl)-(1-oxa-6-azaspiro[3.3]heptan-6-yl)methanone.

Molecular Properties

Compound Name(4-amino-2-fluoro-5-methoxyphenyl)-(1-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
PubChem CID90104769
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name(4-amino-2-fluoro-5-methoxyphenyl)-(1-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
SMILESCOc1cc(C(=O)N2CC3(CCO3)C2)c(F)cc1N
InChIInChI=1S/C13H15FN2O3/c1-18-11-4-8(9(14)5-10(11)15)12(17)16-6-13(7-16)2-3-19-13/h4-5H,2-3,6-7,15H2,1H3
InChIKeyVTILMCRUWUNQGX-UHFFFAOYSA-N
XLogP1.03
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.03
H-Bond Donors ≤ 51
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 (4-amino-2-fluoro-5-methoxyphenyl)-(1-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The IUPAC name of (4-amino-2-fluoro-5-methoxyphenyl)-(1-oxa-6-azaspiro[3.3]heptan-6-yl)methanone (CID 90104769) is (4-amino-2-fluoro-5-methoxyphenyl)-(1-oxa-6-azaspiro[3.3]heptan-6-yl)methanone.
What is the SMILES notation for (4-amino-2-fluoro-5-methoxyphenyl)-(1-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The canonical SMILES for (4-amino-2-fluoro-5-methoxyphenyl)-(1-oxa-6-azaspiro[3.3]heptan-6-yl)methanone is COc1cc(C(=O)N2CC3(CCO3)C2)c(F)cc1N.
What is the InChIKey of (4-amino-2-fluoro-5-methoxyphenyl)-(1-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The InChIKey is VTILMCRUWUNQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-18-11-4-8(9(14)5-10(11)15)12(17)16-6-13(7-16)2-3-19-13/h4-5H,2-3,6-7,15H2,1H3.
What are the key properties of (4-amino-2-fluoro-5-methoxyphenyl)-(1-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
(4-amino-2-fluoro-5-methoxyphenyl)-(1-oxa-6-azaspiro[3.3]heptan-6-yl)methanone has a molecular weight of 266.27 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-fluoro-5-methoxyphenyl)-(1-oxa-6-azaspiro[3.3]heptan-6-yl)methanone is sourced from PubChem (CID 90104769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).