(3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone

C20H20F2N2O3 — CID 124800651

IUPAC(3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
SMILESO=C(c1cc(F)cc(F)c1)N1CC2(C1)OCC[C@H]2COCc1ccncc1
InChIInChI=1S/C20H20F2N2O3/c21-17-7-15(8-18(22)9-17)19(25)24-12-20(13-24)16(3-6-27-20)11-26-10-14-1-4-23-5-2-14/h1-2,4-5,7-9,16H,3,6,10-13H2/t16-/m0/s1
InChIKeyPZFITOOHMUWDCY-INIZCTEOSA-N
MW374.39 g/mol
LogP2.81
Rot. Bonds5

About (3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone

(3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 124800651) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is (3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name(3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID124800651
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name(3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
SMILESO=C(c1cc(F)cc(F)c1)N1CC2(C1)OCC[C@H]2COCc1ccncc1
InChIInChI=1S/C20H20F2N2O3/c21-17-7-15(8-18(22)9-17)19(25)24-12-20(13-24)16(3-6-27-20)11-26-10-14-1-4-23-5-2-14/h1-2,4-5,7-9,16H,3,6,10-13H2/t16-/m0/s1
InChIKeyPZFITOOHMUWDCY-INIZCTEOSA-N
XLogP2.81
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-1-[(8R)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124796836
(5-methyl-1,2-oxazol-3-yl)-[(8R)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124893169
(2-methylfuran-3-yl)-[(8R)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124810284
(2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155859823
(4-methylphenyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124822248
(4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155844967
[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone
CID 131654987
2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155832965
2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 131662173
(1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131654719
2-[(2-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 131653736
8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155831403

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of (3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone (CID 124800651) is (3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for (3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for (3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone is O=C(c1cc(F)cc(F)c1)N1CC2(C1)OCC[C@H]2COCc1ccncc1.
What is the InChIKey of (3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is PZFITOOHMUWDCY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c21-17-7-15(8-18(22)9-17)19(25)24-12-20(13-24)16(3-6-27-20)11-26-10-14-1-4-23-5-2-14/h1-2,4-5,7-9,16H,3,6,10-13H2/t16-/m0/s1.
What are the key properties of (3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
(3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 374.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 124800651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).