2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide

C22H30ClFN2O3 — CID 45185315

IUPAC2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
SMILESCC(C)CC(=O)N1CCC2(CCC(CNC(=O)Cc3ccc(F)cc3Cl)O2)CC1
InChIInChI=1S/C22H30ClFN2O3/c1-15(2)11-21(28)26-9-7-22(8-10-26)6-5-18(29-22)14-25-20(27)12-16-3-4-17(24)13-19(16)23/h3-4,13,15,18H,5-12,14H2,1-2H3,(H,25,27)
InChIKeyVBNBGMRMXNAXSO-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.72
Rot. Bonds6

About 2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide

2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide (PubChem CID 45185315) has the molecular formula C22H30ClFN2O3 and a molecular weight of 424.94 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
PubChem CID45185315
Molecular FormulaC22H30ClFN2O3
Molecular Weight424.94 g/mol
Exact Mass424.19
IUPAC Name2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
SMILESCC(C)CC(=O)N1CCC2(CCC(CNC(=O)Cc3ccc(F)cc3Cl)O2)CC1
InChIInChI=1S/C22H30ClFN2O3/c1-15(2)11-21(28)26-9-7-22(8-10-26)6-5-18(29-22)14-25-20(27)12-16-3-4-17(24)13-19(16)23/h3-4,13,15,18H,5-12,14H2,1-2H3,(H,25,27)
InChIKeyVBNBGMRMXNAXSO-UHFFFAOYSA-N
XLogP3.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chloro-6-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 1094119
2-(2-chloro-6-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 2963110
2-(2-chloro-6-fluorophenyl)-N-[1-(oxolan-2-yl)ethyl]acetamide
CID 2970255
2-(2-Chloro-6-fluorophenyl)-1-[4-(2-methoxyethyl)piperidin-1-YL]ethan-1-one
CID 53150833
(5aR,9aR)-8-[3-(2-chlorophenyl)propanoyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
CID 97419306
2-(4-chlorophenyl)-N-((1-(2-methoxyethyl)piperidin-4-yl)methyl)acetamide
CID 16895515
2-(2-Chlorophenyl)-N-[(3S4R)-4-[(dimethylamino)methyl]-1-(oxan-4-YL)pyrrolidin-3-YL]acetamide
CID 91923024
3-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide
CID 25452453
3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 45174748
N-{[8-(cyclopropylcarbonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-(2,3,6-trifluorophenyl)acetamide
CID 45176546
N-{[8-(4-chlorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-fluorobenzamide
CID 45176848
3-chloro-N-{[8-(cyclopropylcarbonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-4-fluorobenzamide
CID 45177034

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide (CID 45185315) is 2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide is CC(C)CC(=O)N1CCC2(CCC(CNC(=O)Cc3ccc(F)cc3Cl)O2)CC1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide?
The InChIKey is VBNBGMRMXNAXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFN2O3/c1-15(2)11-21(28)26-9-7-22(8-10-26)6-5-18(29-22)14-25-20(27)12-16-3-4-17(24)13-19(16)23/h3-4,13,15,18H,5-12,14H2,1-2H3,(H,25,27).
What are the key properties of 2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide?
2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide has a molecular weight of 424.94 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide is sourced from PubChem (CID 45185315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).