(2S)-4-ethyl-9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane

C18H28FN3O — CID 135374729

IUPAC(2S)-4-ethyl-9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCCN1C[C@H](C)OC2(CCN(CCc3ncccc3F)CC2)C1
InChIInChI=1S/C18H28FN3O/c1-3-21-13-15(2)23-18(14-21)7-11-22(12-8-18)10-6-17-16(19)5-4-9-20-17/h4-5,9,15H,3,6-8,10-14H2,1-2H3/t15-/m0/s1
InChIKeyRSUAYBBEZROVEB-HNNXBMFYSA-N
MW321.44 g/mol
LogP2.34
Rot. Bonds4

About (2S)-4-ethyl-9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane

(2S)-4-ethyl-9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 135374729) has the molecular formula C18H28FN3O and a molecular weight of 321.44 g/mol. Its IUPAC name is (2S)-4-ethyl-9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(2S)-4-ethyl-9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID135374729
Molecular FormulaC18H28FN3O
Molecular Weight321.44 g/mol
Exact Mass321.22
IUPAC Name(2S)-4-ethyl-9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCCN1C[C@H](C)OC2(CCN(CCc3ncccc3F)CC2)C1
InChIInChI=1S/C18H28FN3O/c1-3-21-13-15(2)23-18(14-21)7-11-22(12-8-18)10-6-17-16(19)5-4-9-20-17/h4-5,9,15H,3,6-8,10-14H2,1-2H3/t15-/m0/s1
InChIKeyRSUAYBBEZROVEB-HNNXBMFYSA-N
XLogP2.34
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-ethyl-9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of (2S)-4-ethyl-9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane (CID 135374729) is (2S)-4-ethyl-9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for (2S)-4-ethyl-9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for (2S)-4-ethyl-9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane is CCN1C[C@H](C)OC2(CCN(CCc3ncccc3F)CC2)C1.
What is the InChIKey of (2S)-4-ethyl-9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is RSUAYBBEZROVEB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28FN3O/c1-3-21-13-15(2)23-18(14-21)7-11-22(12-8-18)10-6-17-16(19)5-4-9-20-17/h4-5,9,15H,3,6-8,10-14H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-4-ethyl-9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane?
(2S)-4-ethyl-9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 321.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-ethyl-9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 135374729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).