3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide

C21H25N3O4 — CID 110212861

IUPAC3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NC1CC2(CCC(=O)N(C)CC2)Oc2ccccc21
InChIInChI=1S/C21H25N3O4/c1-13-19(14(2)28-23-13)20(26)22-16-12-21(9-8-18(25)24(3)11-10-21)27-17-7-5-4-6-15(16)17/h4-7,16H,8-12H2,1-3H3,(H,22,26)
InChIKeyJRTYMYVXRHOLOL-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.93
Rot. Bonds2

About 3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide

3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide (PubChem CID 110212861) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide
PubChem CID110212861
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NC1CC2(CCC(=O)N(C)CC2)Oc2ccccc21
InChIInChI=1S/C21H25N3O4/c1-13-19(14(2)28-23-13)20(26)22-16-12-21(9-8-18(25)24(3)11-10-21)27-17-7-5-4-6-15(16)17/h4-7,16H,8-12H2,1-3H3,(H,22,26)
InChIKeyJRTYMYVXRHOLOL-UHFFFAOYSA-N
XLogP2.93
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide (CID 110212861) is 3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)NC1CC2(CCC(=O)N(C)CC2)Oc2ccccc21.
What is the InChIKey of 3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide?
The InChIKey is JRTYMYVXRHOLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-19(14(2)28-23-13)20(26)22-16-12-21(9-8-18(25)24(3)11-10-21)27-17-7-5-4-6-15(16)17/h4-7,16H,8-12H2,1-3H3,(H,22,26).
What are the key properties of 3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide?
3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 110212861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).