1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

C17H20ClNO3 — CID 108734821

IUPAC1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1C)OC1(CCN(C(=O)CCl)CC1)CC2=O
InChIInChI=1S/C17H20ClNO3/c1-11-3-4-13-14(20)9-17(22-16(13)12(11)2)5-7-19(8-6-17)15(21)10-18/h3-4H,5-10H2,1-2H3
InChIKeyHWZPCVFLEXVDEG-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.87
Rot. Bonds1

About 1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108734821) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108734821
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1C)OC1(CCN(C(=O)CCl)CC1)CC2=O
InChIInChI=1S/C17H20ClNO3/c1-11-3-4-13-14(20)9-17(22-16(13)12(11)2)5-7-19(8-6-17)15(21)10-18/h3-4H,5-10H2,1-2H3
InChIKeyHWZPCVFLEXVDEG-UHFFFAOYSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one 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

1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758148
2-[2-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]isoindole-1,3-dione
CID 108758078
N-[2-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]benzamide
CID 108758056
7,8-dimethyl-1'-(3-phenoxypropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734805
1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758144
1'-[2-(2-ethoxyphenoxy)acetyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758122
1'-[2-(3,4-dimethoxyphenyl)acetyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734815
N-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108781837
1-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 108734838
N-cyclohexyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 108781833
7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758139
1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735805

Frequently Asked Questions

What is the IUPAC name of 1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108734821) is 1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1ccc2c(c1C)OC1(CCN(C(=O)CCl)CC1)CC2=O.
What is the InChIKey of 1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is HWZPCVFLEXVDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-11-3-4-13-14(20)9-17(22-16(13)12(11)2)5-7-19(8-6-17)15(21)10-18/h3-4H,5-10H2,1-2H3.
What are the key properties of 1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 321.80 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108734821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).