N-(4-chloro-2-fluorophenyl)-2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)acetamide

C18H22ClFN2O2 — CID 135108506

IUPACN-(4-chloro-2-fluorophenyl)-2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)acetamide
SMILESCC1=CC2(CCN(CC(=O)Nc3ccc(Cl)cc3F)CC2)OCC1
InChIInChI=1S/C18H22ClFN2O2/c1-13-4-9-24-18(11-13)5-7-22(8-6-18)12-17(23)21-16-3-2-14(19)10-15(16)20/h2-3,10-11H,4-9,12H2,1H3,(H,21,23)
InChIKeyNGVGUDKXZLNEEP-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.62
Rot. Bonds3

About N-(4-chloro-2-fluorophenyl)-2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)acetamide

N-(4-chloro-2-fluorophenyl)-2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)acetamide (PubChem CID 135108506) has the molecular formula C18H22ClFN2O2 and a molecular weight of 352.84 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)acetamide
PubChem CID135108506
Molecular FormulaC18H22ClFN2O2
Molecular Weight352.84 g/mol
Exact Mass352.14
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)acetamide
SMILESCC1=CC2(CCN(CC(=O)Nc3ccc(Cl)cc3F)CC2)OCC1
InChIInChI=1S/C18H22ClFN2O2/c1-13-4-9-24-18(11-13)5-7-22(8-6-18)12-17(23)21-16-3-2-14(19)10-15(16)20/h2-3,10-11H,4-9,12H2,1H3,(H,21,23)
InChIKeyNGVGUDKXZLNEEP-UHFFFAOYSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 9131120
N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30721853
N-(4-chloro-2-methylphenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)acetamide
CID 103728446
N-(4-chloro-2-fluorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9258674
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9390252
N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30741234
2-[2-(aminomethyl)morpholin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 114394862
N-(4-chloro-2-fluorophenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide
CID 40952888
N-(4-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8704214
N-(5-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 8896475
1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63030998
N-(4-chloro-2-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62371379

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)acetamide (CID 135108506) is N-(4-chloro-2-fluorophenyl)-2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)acetamide is CC1=CC2(CCN(CC(=O)Nc3ccc(Cl)cc3F)CC2)OCC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)acetamide?
The InChIKey is NGVGUDKXZLNEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O2/c1-13-4-9-24-18(11-13)5-7-22(8-6-18)12-17(23)21-16-3-2-14(19)10-15(16)20/h2-3,10-11H,4-9,12H2,1H3,(H,21,23).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)acetamide?
N-(4-chloro-2-fluorophenyl)-2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)acetamide has a molecular weight of 352.84 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)acetamide is sourced from PubChem (CID 135108506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).