3-(3,4-dichlorophenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

C20H23Cl2N3O3 — CID 46209336

IUPAC3-(3,4-dichlorophenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCc1noc(NC(=O)N2CCC3(CC2)CC(c2ccc(Cl)c(Cl)c2)CO3)c1C
InChIInChI=1S/C20H23Cl2N3O3/c1-12-13(2)24-28-18(12)23-19(26)25-7-5-20(6-8-25)10-15(11-27-20)14-3-4-16(21)17(22)9-14/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,23,26)
InChIKeyBKRHGHNOFQQHAI-UHFFFAOYSA-N
MW424.33 g/mol
LogP5.17
Rot. Bonds2

About 3-(3,4-dichlorophenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

3-(3,4-dichlorophenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (PubChem CID 46209336) has the molecular formula C20H23Cl2N3O3 and a molecular weight of 424.33 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
PubChem CID46209336
Molecular FormulaC20H23Cl2N3O3
Molecular Weight424.33 g/mol
Exact Mass423.11
IUPAC Name3-(3,4-dichlorophenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCc1noc(NC(=O)N2CCC3(CC2)CC(c2ccc(Cl)c(Cl)c2)CO3)c1C
InChIInChI=1S/C20H23Cl2N3O3/c1-12-13(2)24-28-18(12)23-19(26)25-7-5-20(6-8-25)10-15(11-27-20)14-3-4-16(21)17(22)9-14/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,23,26)
InChIKeyBKRHGHNOFQQHAI-UHFFFAOYSA-N
XLogP5.17
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.33
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (CID 46209336) is 3-(3,4-dichlorophenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is Cc1noc(NC(=O)N2CCC3(CC2)CC(c2ccc(Cl)c(Cl)c2)CO3)c1C.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The InChIKey is BKRHGHNOFQQHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3/c1-12-13(2)24-28-18(12)23-19(26)25-7-5-20(6-8-25)10-15(11-27-20)14-3-4-16(21)17(22)9-14/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,23,26).
What are the key properties of 3-(3,4-dichlorophenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
3-(3,4-dichlorophenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 424.33 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 46209336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).