1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone

C19H26FNO5 — CID 163306066

IUPAC1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)cc1F
InChIInChI=1S/C19H26FNO5/c1-18(24)7-10-26-19(17(18)23)5-8-21(9-6-19)16(22)12-13-3-4-15(25-2)14(20)11-13/h3-4,11,17,23-24H,5-10,12H2,1-2H3/t17-,18+/m0/s1
InChIKeyAFEFMCXMWXLGDP-ZWKOTPCHSA-N
MW367.42 g/mol
LogP1.27
Rot. Bonds3

About 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone

1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 163306066) has the molecular formula C19H26FNO5 and a molecular weight of 367.42 g/mol. Its IUPAC name is 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID163306066
Molecular FormulaC19H26FNO5
Molecular Weight367.42 g/mol
Exact Mass367.18
IUPAC Name1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)cc1F
InChIInChI=1S/C19H26FNO5/c1-18(24)7-10-26-19(17(18)23)5-8-21(9-6-19)16(22)12-13-3-4-15(25-2)14(20)11-13/h3-4,11,17,23-24H,5-10,12H2,1-2H3/t17-,18+/m0/s1
InChIKeyAFEFMCXMWXLGDP-ZWKOTPCHSA-N
XLogP1.27
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone
CID 163310573
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
CID 133121724
6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid
CID 164691111
2-[1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidin-4-yl]acetic acid
CID 119178808
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone
CID 135102707
4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazine-2,6-dione
CID 66083020
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99612260
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
2-(3-fluoro-4-methoxyphenyl)-1-(2-methyloxan-2-yl)ethanone
CID 80685144
1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 125024153

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone (CID 163306066) is 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)cc1F.
What is the InChIKey of 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is AFEFMCXMWXLGDP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H26FNO5/c1-18(24)7-10-26-19(17(18)23)5-8-21(9-6-19)16(22)12-13-3-4-15(25-2)14(20)11-13/h3-4,11,17,23-24H,5-10,12H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 367.42 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 163306066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).