(6S,7R)-N-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide

C21H31FN6O4 — CID 166107752

IUPAC(6S,7R)-N-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide
SMILESCCNC(=O)N1CCC[C@@]2(COCC(=O)N2)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C21H31FN6O4/c1-2-23-20(30)28-7-3-6-21(14-31-13-18(29)26-21)17(28)12-32-16-4-8-27(9-5-16)19-24-10-15(22)11-25-19/h10-11,16-17H,2-9,12-14H2,1H3,(H,23,30)(H,26,29)/t17-,21+/m0/s1
InChIKeyRCYKHMDTLVTAJJ-LAUBAEHRSA-N
MW450.52 g/mol
LogP0.68
Rot. Bonds5

About (6S,7R)-N-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide

(6S,7R)-N-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide (PubChem CID 166107752) has the molecular formula C21H31FN6O4 and a molecular weight of 450.52 g/mol. Its IUPAC name is (6S,7R)-N-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide.

Molecular Properties

Compound Name(6S,7R)-N-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide
PubChem CID166107752
Molecular FormulaC21H31FN6O4
Molecular Weight450.52 g/mol
Exact Mass450.24
IUPAC Name(6S,7R)-N-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide
SMILESCCNC(=O)N1CCC[C@@]2(COCC(=O)N2)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C21H31FN6O4/c1-2-23-20(30)28-7-3-6-21(14-31-13-18(29)26-21)17(28)12-32-16-4-8-27(9-5-16)19-24-10-15(22)11-25-19/h10-11,16-17H,2-9,12-14H2,1H3,(H,23,30)(H,26,29)/t17-,21+/m0/s1
InChIKeyRCYKHMDTLVTAJJ-LAUBAEHRSA-N
XLogP0.68
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-N-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide?
The IUPAC name of (6S,7R)-N-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide (CID 166107752) is (6S,7R)-N-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide.
What is the SMILES notation for (6S,7R)-N-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide?
The canonical SMILES for (6S,7R)-N-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide is CCNC(=O)N1CCC[C@@]2(COCC(=O)N2)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of (6S,7R)-N-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide?
The InChIKey is RCYKHMDTLVTAJJ-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H31FN6O4/c1-2-23-20(30)28-7-3-6-21(14-31-13-18(29)26-21)17(28)12-32-16-4-8-27(9-5-16)19-24-10-15(22)11-25-19/h10-11,16-17H,2-9,12-14H2,1H3,(H,23,30)(H,26,29)/t17-,21+/m0/s1.
What are the key properties of (6S,7R)-N-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide?
(6S,7R)-N-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-N-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide is sourced from PubChem (CID 166107752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).