[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate

C27H29FN4O4 — CID 58574942

IUPAC[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate
SMILESCNC(=O)c1cc(COC(=O)CCC2CC3(CCN(c4ccc(-c5ccc(F)cc5)cn4)C3)C2)on1
InChIInChI=1S/C27H29FN4O4/c1-29-26(34)23-12-22(36-31-23)16-35-25(33)9-2-18-13-27(14-18)10-11-32(17-27)24-8-5-20(15-30-24)19-3-6-21(28)7-4-19/h3-8,12,15,18H,2,9-11,13-14,16-17H2,1H3,(H,29,34)
InChIKeyJENDPJDBRJZHRM-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.37
Rot. Bonds8

About [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate

[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate (PubChem CID 58574942) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate.

Molecular Properties

Compound Name[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate
PubChem CID58574942
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate
SMILESCNC(=O)c1cc(COC(=O)CCC2CC3(CCN(c4ccc(-c5ccc(F)cc5)cn4)C3)C2)on1
InChIInChI=1S/C27H29FN4O4/c1-29-26(34)23-12-22(36-31-23)16-35-25(33)9-2-18-13-27(14-18)10-11-32(17-27)24-8-5-20(15-30-24)19-3-6-21(28)7-4-19/h3-8,12,15,18H,2,9-11,13-14,16-17H2,1H3,(H,29,34)
InChIKeyJENDPJDBRJZHRM-UHFFFAOYSA-N
XLogP4.37
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate?
The IUPAC name of [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate (CID 58574942) is [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate.
What is the SMILES notation for [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate?
The canonical SMILES for [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate is CNC(=O)c1cc(COC(=O)CCC2CC3(CCN(c4ccc(-c5ccc(F)cc5)cn4)C3)C2)on1.
What is the InChIKey of [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate?
The InChIKey is JENDPJDBRJZHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-29-26(34)23-12-22(36-31-23)16-35-25(33)9-2-18-13-27(14-18)10-11-32(17-27)24-8-5-20(15-30-24)19-3-6-21(28)7-4-19/h3-8,12,15,18H,2,9-11,13-14,16-17H2,1H3,(H,29,34).
What are the key properties of [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate?
[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate has a molecular weight of 492.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate is sourced from PubChem (CID 58574942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).