1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone

C18H24ClFN2O3 — CID 70726740

IUPAC1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESNCCO[C@H]1C[C@@H](O)C12CCN(C(=O)Cc1c(F)cccc1Cl)CC2
InChIInChI=1S/C18H24ClFN2O3/c19-13-2-1-3-14(20)12(13)10-17(24)22-7-4-18(5-8-22)15(23)11-16(18)25-9-6-21/h1-3,15-16,23H,4-11,21H2/t15-,16+/m1/s1
InChIKeyPKIVXBUZDCPVOP-CVEARBPZSA-N
MW370.85 g/mol
LogP1.74
Rot. Bonds5

About 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone

1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 70726740) has the molecular formula C18H24ClFN2O3 and a molecular weight of 370.85 g/mol. Its IUPAC name is 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone
PubChem CID70726740
Molecular FormulaC18H24ClFN2O3
Molecular Weight370.85 g/mol
Exact Mass370.15
IUPAC Name1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESNCCO[C@H]1C[C@@H](O)C12CCN(C(=O)Cc1c(F)cccc1Cl)CC2
InChIInChI=1S/C18H24ClFN2O3/c19-13-2-1-3-14(20)12(13)10-17(24)22-7-4-18(5-8-22)15(23)11-16(18)25-9-6-21/h1-3,15-16,23H,4-11,21H2/t15-,16+/m1/s1
InChIKeyPKIVXBUZDCPVOP-CVEARBPZSA-N
XLogP1.74
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.85
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-chlorophenyl)methanone
CID 72862589
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-fluorophenyl)propan-1-one
CID 72938779
1-(4-aminopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone;hydrochloride
CID 119376793
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one
CID 72849763
2-(2-chlorophenyl)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)ethanone
CID 111456899
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 120804377
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155494157
3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 107322940
2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone
CID 37416921
2-(2-chloro-6-fluorophenyl)-1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 72884255
2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 97197491
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone
CID 162630901

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The IUPAC name of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 70726740) is 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The canonical SMILES for 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone is NCCO[C@H]1C[C@@H](O)C12CCN(C(=O)Cc1c(F)cccc1Cl)CC2.
What is the InChIKey of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The InChIKey is PKIVXBUZDCPVOP-CVEARBPZSA-N. The full InChI is InChI=1S/C18H24ClFN2O3/c19-13-2-1-3-14(20)12(13)10-17(24)22-7-4-18(5-8-22)15(23)11-16(18)25-9-6-21/h1-3,15-16,23H,4-11,21H2/t15-,16+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 370.85 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 70726740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).