(7S)-N-(5-fluoro-2-spiro[3.3]heptan-2-yloxyphenyl)-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-7-amine

C21H25FN4O3 — CID 167264081

IUPAC(7S)-N-(5-fluoro-2-spiro[3.3]heptan-2-yloxyphenyl)-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-7-amine
SMILESFc1ccc(OC2CC3(CCC3)C2)c(N[C@@H]2COC3(C2)CN(c2nnco2)C3)c1
InChIInChI=1S/C21H25FN4O3/c22-14-2-3-18(29-16-8-20(9-16)4-1-5-20)17(6-14)24-15-7-21(28-10-15)11-26(12-21)19-25-23-13-27-19/h2-3,6,13,15-16,24H,1,4-5,7-12H2/t15-/m0/s1
InChIKeyLSJXINCTRAUMDY-HNNXBMFYSA-N
MW400.45 g/mol
LogP3.38
Rot. Bonds5

About (7S)-N-(5-fluoro-2-spiro[3.3]heptan-2-yloxyphenyl)-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-7-amine

(7S)-N-(5-fluoro-2-spiro[3.3]heptan-2-yloxyphenyl)-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-7-amine (PubChem CID 167264081) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is (7S)-N-(5-fluoro-2-spiro[3.3]heptan-2-yloxyphenyl)-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-7-amine.

Molecular Properties

Compound Name(7S)-N-(5-fluoro-2-spiro[3.3]heptan-2-yloxyphenyl)-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-7-amine
PubChem CID167264081
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name(7S)-N-(5-fluoro-2-spiro[3.3]heptan-2-yloxyphenyl)-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-7-amine
SMILESFc1ccc(OC2CC3(CCC3)C2)c(N[C@@H]2COC3(C2)CN(c2nnco2)C3)c1
InChIInChI=1S/C21H25FN4O3/c22-14-2-3-18(29-16-8-20(9-16)4-1-5-20)17(6-14)24-15-7-21(28-10-15)11-26(12-21)19-25-23-13-27-19/h2-3,6,13,15-16,24H,1,4-5,7-12H2/t15-/m0/s1
InChIKeyLSJXINCTRAUMDY-HNNXBMFYSA-N
XLogP3.38
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-N-(5-fluoro-2-spiro[3.3]heptan-2-yloxyphenyl)-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-(5-fluoro-2-spiro[3.3]heptan-2-yloxyphenyl)-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-7-amine?
The IUPAC name of (7S)-N-(5-fluoro-2-spiro[3.3]heptan-2-yloxyphenyl)-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-7-amine (CID 167264081) is (7S)-N-(5-fluoro-2-spiro[3.3]heptan-2-yloxyphenyl)-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-7-amine.
What is the SMILES notation for (7S)-N-(5-fluoro-2-spiro[3.3]heptan-2-yloxyphenyl)-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-7-amine?
The canonical SMILES for (7S)-N-(5-fluoro-2-spiro[3.3]heptan-2-yloxyphenyl)-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-7-amine is Fc1ccc(OC2CC3(CCC3)C2)c(N[C@@H]2COC3(C2)CN(c2nnco2)C3)c1.
What is the InChIKey of (7S)-N-(5-fluoro-2-spiro[3.3]heptan-2-yloxyphenyl)-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-7-amine?
The InChIKey is LSJXINCTRAUMDY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c22-14-2-3-18(29-16-8-20(9-16)4-1-5-20)17(6-14)24-15-7-21(28-10-15)11-26(12-21)19-25-23-13-27-19/h2-3,6,13,15-16,24H,1,4-5,7-12H2/t15-/m0/s1.
What are the key properties of (7S)-N-(5-fluoro-2-spiro[3.3]heptan-2-yloxyphenyl)-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-7-amine?
(7S)-N-(5-fluoro-2-spiro[3.3]heptan-2-yloxyphenyl)-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-7-amine has a molecular weight of 400.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(5-fluoro-2-spiro[3.3]heptan-2-yloxyphenyl)-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-7-amine is sourced from PubChem (CID 167264081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).