(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane

C14H17FN6O — CID 124521943

IUPAC(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
SMILESFc1cnc(N2CCC[C@]3(C[C@H](n4cnnc4)CO3)C2)nc1
InChIInChI=1S/C14H17FN6O/c15-11-5-16-13(17-6-11)20-3-1-2-14(8-20)4-12(7-22-14)21-9-18-19-10-21/h5-6,9-10,12H,1-4,7-8H2/t12-,14-/m0/s1
InChIKeyNRGPTCNDLNBXTP-JSGCOSHPSA-N
MW304.33 g/mol
LogP1.21
Rot. Bonds2

About (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane

(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane (PubChem CID 124521943) has the molecular formula C14H17FN6O and a molecular weight of 304.33 g/mol. Its IUPAC name is (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
PubChem CID124521943
Molecular FormulaC14H17FN6O
Molecular Weight304.33 g/mol
Exact Mass304.14
IUPAC Name(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
SMILESFc1cnc(N2CCC[C@]3(C[C@H](n4cnnc4)CO3)C2)nc1
InChIInChI=1S/C14H17FN6O/c15-11-5-16-13(17-6-11)20-3-1-2-14(8-20)4-12(7-22-14)21-9-18-19-10-21/h5-6,9-10,12H,1-4,7-8H2/t12-,14-/m0/s1
InChIKeyNRGPTCNDLNBXTP-JSGCOSHPSA-N
XLogP1.21
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5R,9R)-2-(5-fluoropyrimidin-2-yl)-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane
CID 97475584
9-(5-Fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
CID 131662077
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371822
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371823
(3R,5R)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371846
(3S,5R)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371847
(3R,5S)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371848
(3S,5S)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371849
[(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
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97371860
[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97371861

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane (CID 124521943) is (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane is Fc1cnc(N2CCC[C@]3(C[C@H](n4cnnc4)CO3)C2)nc1.
What is the InChIKey of (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is NRGPTCNDLNBXTP-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H17FN6O/c15-11-5-16-13(17-6-11)20-3-1-2-14(8-20)4-12(7-22-14)21-9-18-19-10-21/h5-6,9-10,12H,1-4,7-8H2/t12-,14-/m0/s1.
What are the key properties of (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane?
(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 304.33 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 124521943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).