8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C21H26ClFN2O3 — CID 172655885

IUPAC8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(Cc1ccc(F)cc1Cl)N1CCC2(CC1)CC(CN1CCCC1)OC2=O
InChIInChI=1S/C21H26ClFN2O3/c22-18-12-16(23)4-3-15(18)11-19(26)25-9-5-21(6-10-25)13-17(28-20(21)27)14-24-7-1-2-8-24/h3-4,12,17H,1-2,5-11,13-14H2
InChIKeyHYYXBQRVIFPJRR-UHFFFAOYSA-N
MW408.90 g/mol
LogP3.04
Rot. Bonds4

About 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172655885) has the molecular formula C21H26ClFN2O3 and a molecular weight of 408.90 g/mol. Its IUPAC name is 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172655885
Molecular FormulaC21H26ClFN2O3
Molecular Weight408.90 g/mol
Exact Mass408.16
IUPAC Name8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(Cc1ccc(F)cc1Cl)N1CCC2(CC1)CC(CN1CCCC1)OC2=O
InChIInChI=1S/C21H26ClFN2O3/c22-18-12-16(23)4-3-15(18)11-19(26)25-9-5-21(6-10-25)13-17(28-20(21)27)14-24-7-1-2-8-24/h3-4,12,17H,1-2,5-11,13-14H2
InChIKeyHYYXBQRVIFPJRR-UHFFFAOYSA-N
XLogP3.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.90
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-(4-Chlorophenyl)cyclopentanecarbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790480
5-(2-(2-Chlorophenyl)acetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
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2-(2-Chloro-6-fluorophenyl)-1-[4-(oxolan-2-ylcarbonyl)piperazinyl]ethan-1-one
CID 17148832
2-(2-chloro-6-fluorophenyl)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone
CID 25753452
2-(2-chloro-6-fluorophenyl)-1-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]ethanone
CID 25753453
Ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-2-carboxylate
CID 61601022
9-(2-Chloro-4-fluorobenzyl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70746375
9-(2-Chloro-5-fluorobenzyl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70761071
7-[2-(2-Chloro-6-fluorophenyl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
CID 72933765
2-(2-chloro-4-fluorophenyl)-N-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]acetamide
CID 91776001
2-(2-Chloro-6-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]dec-8-yl]-1-ethanone
CID 91921772
9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97131912

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172655885) is 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is O=C(Cc1ccc(F)cc1Cl)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.
What is the InChIKey of 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is HYYXBQRVIFPJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O3/c22-18-12-16(23)4-3-15(18)11-19(26)25-9-5-21(6-10-25)13-17(28-20(21)27)14-24-7-1-2-8-24/h3-4,12,17H,1-2,5-11,13-14H2.
What are the key properties of 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 408.90 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172655885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).