[(7S)-7-ethyl-7-hydroxy-5-oxa-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone

C17H22N4O4 — CID 164636334

IUPAC[(7S)-7-ethyl-7-hydroxy-5-oxa-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone
SMILESCC[C@@]1(O)COC2(CN(C(=O)c3noc(C)c3Cn3cccn3)C2)C1
InChIInChI=1S/C17H22N4O4/c1-3-16(23)8-17(24-11-16)9-20(10-17)15(22)14-13(12(2)25-19-14)7-21-6-4-5-18-21/h4-6,23H,3,7-11H2,1-2H3/t16-/m0/s1
InChIKeyHKDFAUSHFNLTBQ-INIZCTEOSA-N
MW346.39 g/mol
LogP0.98
Rot. Bonds4

About [(7S)-7-ethyl-7-hydroxy-5-oxa-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone

[(7S)-7-ethyl-7-hydroxy-5-oxa-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone (PubChem CID 164636334) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is [(7S)-7-ethyl-7-hydroxy-5-oxa-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[(7S)-7-ethyl-7-hydroxy-5-oxa-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone
PubChem CID164636334
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name[(7S)-7-ethyl-7-hydroxy-5-oxa-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone
SMILESCC[C@@]1(O)COC2(CN(C(=O)c3noc(C)c3Cn3cccn3)C2)C1
InChIInChI=1S/C17H22N4O4/c1-3-16(23)8-17(24-11-16)9-20(10-17)15(22)14-13(12(2)25-19-14)7-21-6-4-5-18-21/h4-6,23H,3,7-11H2,1-2H3/t16-/m0/s1
InChIKeyHKDFAUSHFNLTBQ-INIZCTEOSA-N
XLogP0.98
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-ethyl-7-hydroxy-5-oxa-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of [(7S)-7-ethyl-7-hydroxy-5-oxa-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone (CID 164636334) is [(7S)-7-ethyl-7-hydroxy-5-oxa-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [(7S)-7-ethyl-7-hydroxy-5-oxa-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [(7S)-7-ethyl-7-hydroxy-5-oxa-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone is CC[C@@]1(O)COC2(CN(C(=O)c3noc(C)c3Cn3cccn3)C2)C1.
What is the InChIKey of [(7S)-7-ethyl-7-hydroxy-5-oxa-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is HKDFAUSHFNLTBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-3-16(23)8-17(24-11-16)9-20(10-17)15(22)14-13(12(2)25-19-14)7-21-6-4-5-18-21/h4-6,23H,3,7-11H2,1-2H3/t16-/m0/s1.
What are the key properties of [(7S)-7-ethyl-7-hydroxy-5-oxa-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone?
[(7S)-7-ethyl-7-hydroxy-5-oxa-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 346.39 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-ethyl-7-hydroxy-5-oxa-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 164636334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).