2-(2-chloro-6-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone

C20H28ClFN2O3 — CID 91921772

IUPAC2-(2-chloro-6-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCOCCN1CC(CO)C2(CCN(C(=O)Cc3c(F)cccc3Cl)CC2)C1
InChIInChI=1S/C20H28ClFN2O3/c1-27-10-9-23-12-15(13-25)20(14-23)5-7-24(8-6-20)19(26)11-16-17(21)3-2-4-18(16)22/h2-4,15,25H,5-14H2,1H3
InChIKeyOMYJOJXINIYXIA-UHFFFAOYSA-N
MW398.91 g/mol
LogP2.20
Rot. Bonds6

About 2-(2-chloro-6-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone (PubChem CID 91921772) has the molecular formula C20H28ClFN2O3 and a molecular weight of 398.91 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
PubChem CID91921772
Molecular FormulaC20H28ClFN2O3
Molecular Weight398.91 g/mol
Exact Mass398.18
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCOCCN1CC(CO)C2(CCN(C(=O)Cc3c(F)cccc3Cl)CC2)C1
InChIInChI=1S/C20H28ClFN2O3/c1-27-10-9-23-12-15(13-25)20(14-23)5-7-24(8-6-20)19(26)11-16-17(21)3-2-4-18(16)22/h2-4,15,25H,5-14H2,1H3
InChIKeyOMYJOJXINIYXIA-UHFFFAOYSA-N
XLogP2.20
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone (CID 91921772) is 2-(2-chloro-6-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone is COCCN1CC(CO)C2(CCN(C(=O)Cc3c(F)cccc3Cl)CC2)C1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
The InChIKey is OMYJOJXINIYXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFN2O3/c1-27-10-9-23-12-15(13-25)20(14-23)5-7-24(8-6-20)19(26)11-16-17(21)3-2-4-18(16)22/h2-4,15,25H,5-14H2,1H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 398.91 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone is sourced from PubChem (CID 91921772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).