(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane

C17H24FN3O3 — CID 124783867

IUPAC(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
SMILESFc1cnc(N2CC[C@@]3(C[C@H](OCC4CCOCC4)CO3)C2)nc1
InChIInChI=1S/C17H24FN3O3/c18-14-8-19-16(20-9-14)21-4-3-17(12-21)7-15(11-24-17)23-10-13-1-5-22-6-2-13/h8-9,13,15H,1-7,10-12H2/t15-,17+/m0/s1
InChIKeyVDUDPRBDHYPHSG-DOTOQJQBSA-N
MW337.40 g/mol
LogP1.80
Rot. Bonds4

About (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane

(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 124783867) has the molecular formula C17H24FN3O3 and a molecular weight of 337.40 g/mol. Its IUPAC name is (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
PubChem CID124783867
Molecular FormulaC17H24FN3O3
Molecular Weight337.40 g/mol
Exact Mass337.18
IUPAC Name(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
SMILESFc1cnc(N2CC[C@@]3(C[C@H](OCC4CCOCC4)CO3)C2)nc1
InChIInChI=1S/C17H24FN3O3/c18-14-8-19-16(20-9-14)21-4-3-17(12-21)7-15(11-24-17)23-10-13-1-5-22-6-2-13/h8-9,13,15H,1-7,10-12H2/t15-,17+/m0/s1
InChIKeyVDUDPRBDHYPHSG-DOTOQJQBSA-N
XLogP1.80
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366194
(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97386615
3-Ethoxy-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decane
CID 118740760
(5R,9R)-2-(5-fluoropyrimidin-2-yl)-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane
CID 97475584
8-(5-Fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 131660931
7-(5-Fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 134071081
2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
CID 134689219
(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97364830
(3R,3aS,7aR)-3-(cyclopropylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366166
(3R,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366185
[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97371858
[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97371859

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane (CID 124783867) is (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane is Fc1cnc(N2CC[C@@]3(C[C@H](OCC4CCOCC4)CO3)C2)nc1.
What is the InChIKey of (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is VDUDPRBDHYPHSG-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H24FN3O3/c18-14-8-19-16(20-9-14)21-4-3-17(12-21)7-15(11-24-17)23-10-13-1-5-22-6-2-13/h8-9,13,15H,1-7,10-12H2/t15-,17+/m0/s1.
What are the key properties of (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 337.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 124783867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).