(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(3-fluoro-4-methoxyphenyl)methanone

C16H20FNO3S — CID 131661221

IUPAC(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(3-fluoro-4-methoxyphenyl)methanone
SMILESCCOC1CSC2(C1)CN(C(=O)c1ccc(OC)c(F)c1)C2
InChIInChI=1S/C16H20FNO3S/c1-3-21-12-7-16(22-8-12)9-18(10-16)15(19)11-4-5-14(20-2)13(17)6-11/h4-6,12H,3,7-10H2,1-2H3
InChIKeySPYOQKRDRBGFGM-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.57
Rot. Bonds4

About (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(3-fluoro-4-methoxyphenyl)methanone

(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 131661221) has the molecular formula C16H20FNO3S and a molecular weight of 325.41 g/mol. Its IUPAC name is (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(3-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(3-fluoro-4-methoxyphenyl)methanone
PubChem CID131661221
Molecular FormulaC16H20FNO3S
Molecular Weight325.41 g/mol
Exact Mass325.11
IUPAC Name(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(3-fluoro-4-methoxyphenyl)methanone
SMILESCCOC1CSC2(C1)CN(C(=O)c1ccc(OC)c(F)c1)C2
InChIInChI=1S/C16H20FNO3S/c1-3-21-12-7-16(22-8-12)9-18(10-16)15(19)11-4-5-14(20-2)13(17)6-11/h4-6,12H,3,7-10H2,1-2H3
InChIKeySPYOQKRDRBGFGM-UHFFFAOYSA-N
XLogP2.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone
CID 124870148
1-benzofuran-2-yl-[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124869928
[4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 82688043
(3-hydroxyphenyl)-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone
CID 131692208
(5-cyclopropyl-1,2-oxazol-3-yl)-[(7R)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124828294
(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1-methylindol-5-yl)methanone
CID 131692294
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(3-fluorophenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131677662
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 121197580
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 80678015
[(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 124789517
[(7R)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 124815222

Frequently Asked Questions

What is the IUPAC name of (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(3-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(3-fluoro-4-methoxyphenyl)methanone (CID 131661221) is (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(3-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(3-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(3-fluoro-4-methoxyphenyl)methanone is CCOC1CSC2(C1)CN(C(=O)c1ccc(OC)c(F)c1)C2.
What is the InChIKey of (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(3-fluoro-4-methoxyphenyl)methanone?
The InChIKey is SPYOQKRDRBGFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3S/c1-3-21-12-7-16(22-8-12)9-18(10-16)15(19)11-4-5-14(20-2)13(17)6-11/h4-6,12H,3,7-10H2,1-2H3.
What are the key properties of (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(3-fluoro-4-methoxyphenyl)methanone?
(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(3-fluoro-4-methoxyphenyl)methanone has a molecular weight of 325.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 131661221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).