ethane;ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate

C24H34FN3O4 — CID 153363059

IUPACethane;ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
SMILESCC.CC.CCOC(=O)CCc1cn(-c2ccc(F)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C20H22FN3O4.2C2H6/c1-2-28-17(25)8-5-15-9-24(16-6-3-14(21)4-7-16)19(26)18(22-15)23-10-20(11-23)12-27-13-20;2*1-2/h3-4,6-7,9H,2,5,8,10-13H2,1H3;2*1-2H3
InChIKeyQNQDJWIVGYVVFU-UHFFFAOYSA-N
MW447.55 g/mol
LogP3.76
Rot. Bonds6

About ethane;ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate

ethane;ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate (PubChem CID 153363059) has the molecular formula C24H34FN3O4 and a molecular weight of 447.55 g/mol. Its IUPAC name is ethane;ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate.

Molecular Properties

Compound Nameethane;ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
PubChem CID153363059
Molecular FormulaC24H34FN3O4
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Nameethane;ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
SMILESCC.CC.CCOC(=O)CCc1cn(-c2ccc(F)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C20H22FN3O4.2C2H6/c1-2-28-17(25)8-5-15-9-24(16-6-3-14(21)4-7-16)19(26)18(22-15)23-10-20(11-23)12-27-13-20;2*1-2/h3-4,6-7,9H,2,5,8,10-13H2,1H3;2*1-2H3
InChIKeyQNQDJWIVGYVVFU-UHFFFAOYSA-N
XLogP3.76
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate?
The IUPAC name of ethane;ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate (CID 153363059) is ethane;ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate.
What is the SMILES notation for ethane;ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate?
The canonical SMILES for ethane;ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate is CC.CC.CCOC(=O)CCc1cn(-c2ccc(F)cc2)c(=O)c(N2CC3(COC3)C2)n1.
What is the InChIKey of ethane;ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate?
The InChIKey is QNQDJWIVGYVVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4.2C2H6/c1-2-28-17(25)8-5-15-9-24(16-6-3-14(21)4-7-16)19(26)18(22-15)23-10-20(11-23)12-27-13-20;2*1-2/h3-4,6-7,9H,2,5,8,10-13H2,1H3;2*1-2H3.
What are the key properties of ethane;ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate?
ethane;ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate has a molecular weight of 447.55 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate is sourced from PubChem (CID 153363059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).