2-(3-chloro-5-methyl-4-pyridinyl)-1-(6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-yl)ethanone

C20H20ClNO5 — CID 163432757

IUPAC2-(3-chloro-5-methyl-4-pyridinyl)-1-(6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-yl)ethanone
SMILESCOc1ccc(C(=O)Cc2c(C)cncc2Cl)c2c1OCC1(COC1)CO2
InChIInChI=1S/C20H20ClNO5/c1-12-6-22-7-15(21)14(12)5-16(23)13-3-4-17(24-2)19-18(13)26-10-20(11-27-19)8-25-9-20/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeyARXJUSRFRXZVMZ-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.27
Rot. Bonds4

About 2-(3-chloro-5-methyl-4-pyridinyl)-1-(6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-yl)ethanone

2-(3-chloro-5-methyl-4-pyridinyl)-1-(6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-yl)ethanone (PubChem CID 163432757) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-(3-chloro-5-methyl-4-pyridinyl)-1-(6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-5-methyl-4-pyridinyl)-1-(6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-yl)ethanone
PubChem CID163432757
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name2-(3-chloro-5-methyl-4-pyridinyl)-1-(6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-yl)ethanone
SMILESCOc1ccc(C(=O)Cc2c(C)cncc2Cl)c2c1OCC1(COC1)CO2
InChIInChI=1S/C20H20ClNO5/c1-12-6-22-7-15(21)14(12)5-16(23)13-3-4-17(24-2)19-18(13)26-10-20(11-27-19)8-25-9-20/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeyARXJUSRFRXZVMZ-UHFFFAOYSA-N
XLogP3.27
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dichloro-4-methylpyridine;2-(3,5-dichloro-4-pyridinyl)-1-(6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-yl)ethanone;methyl 6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate
CID 158154664
2-(3,5-dichloro-4-pyridinyl)-1-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone
CID 143213221
2-(3-chloro-5-methyl-4-pyridinyl)-1-(3-cyclohexyloxy-2,4-dimethoxyphenyl)ethanone
CID 142942613
2-(3,5-dichloro-4-pyridinyl)-1-(2-hydroxy-3,4-dimethoxyphenyl)ethanone
CID 24829338
2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone
CID 149447168
2-(3,5-dihydroxy-4-pyridinyl)-1-(7-methoxy-1'-oxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)ethanone
CID 129273280
N-(3,5-dichloro-4-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 22734457
2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxy-2-prop-2-enoxyphenyl)ethanone
CID 24959221
2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxydibenzofuran-1-yl)ethanone
CID 67149115
N-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 22734027
2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-methylbutoxy)phenyl]ethanone
CID 24960690
propan-2-yl 2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]acetate
CID 24960688

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-methyl-4-pyridinyl)-1-(6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-yl)ethanone?
The IUPAC name of 2-(3-chloro-5-methyl-4-pyridinyl)-1-(6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-yl)ethanone (CID 163432757) is 2-(3-chloro-5-methyl-4-pyridinyl)-1-(6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-5-methyl-4-pyridinyl)-1-(6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-yl)ethanone?
The canonical SMILES for 2-(3-chloro-5-methyl-4-pyridinyl)-1-(6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-yl)ethanone is COc1ccc(C(=O)Cc2c(C)cncc2Cl)c2c1OCC1(COC1)CO2.
What is the InChIKey of 2-(3-chloro-5-methyl-4-pyridinyl)-1-(6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-yl)ethanone?
The InChIKey is ARXJUSRFRXZVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-12-6-22-7-15(21)14(12)5-16(23)13-3-4-17(24-2)19-18(13)26-10-20(11-27-19)8-25-9-20/h3-4,6-7H,5,8-11H2,1-2H3.
What are the key properties of 2-(3-chloro-5-methyl-4-pyridinyl)-1-(6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-yl)ethanone?
2-(3-chloro-5-methyl-4-pyridinyl)-1-(6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-yl)ethanone has a molecular weight of 389.84 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methyl-4-pyridinyl)-1-(6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-yl)ethanone is sourced from PubChem (CID 163432757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).