8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C20H22ClN3O4 — CID 172662562

IUPAC8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCOc1cc(Cl)cc(C(=O)N2CCC3(CC2)CC(Cn2ccnc2)OC3=O)c1
InChIInChI=1S/C20H22ClN3O4/c1-27-16-9-14(8-15(21)10-16)18(25)24-5-2-20(3-6-24)11-17(28-19(20)26)12-23-7-4-22-13-23/h4,7-10,13,17H,2-3,5-6,11-12H2,1H3
InChIKeyZGDJFTBCGBJCGK-UHFFFAOYSA-N
MW403.87 g/mol
LogP2.78
Rot. Bonds4

About 8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172662562) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is 8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172662562
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCOc1cc(Cl)cc(C(=O)N2CCC3(CC2)CC(Cn2ccnc2)OC3=O)c1
InChIInChI=1S/C20H22ClN3O4/c1-27-16-9-14(8-15(21)10-16)18(25)24-5-2-20(3-6-24)11-17(28-19(20)26)12-23-7-4-22-13-23/h4,7-10,13,17H,2-3,5-6,11-12H2,1H3
InChIKeyZGDJFTBCGBJCGK-UHFFFAOYSA-N
XLogP2.78
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(furan-3-carbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 171911256
3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172671913
8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 175643761
8-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172672609
3-(imidazol-1-ylmethyl)-8-(1-methylindole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172660303
3-(imidazol-1-ylmethyl)-8-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669375
3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667255
N-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide
CID 172656843
8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667084
8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172659816
3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-8-(imidazo[1,2-a]pyridine-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 176504885
2-(3-chloro-5-methoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72880026

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172662562) is 8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is COc1cc(Cl)cc(C(=O)N2CCC3(CC2)CC(Cn2ccnc2)OC3=O)c1.
What is the InChIKey of 8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is ZGDJFTBCGBJCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-27-16-9-14(8-15(21)10-16)18(25)24-5-2-20(3-6-24)11-17(28-19(20)26)12-23-7-4-22-13-23/h4,7-10,13,17H,2-3,5-6,11-12H2,1H3.
What are the key properties of 8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 403.87 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172662562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).