5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

C27H37N3O5 — CID 133070417

IUPAC5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3cc(CC)no3)CCO2)C1=O
InChIInChI=1S/C27H37N3O5/c1-3-5-14-29-15-17-33-23-12-7-6-10-21(23)11-8-9-13-27(26(29)32)20-30(16-18-34-27)25(31)24-19-22(4-2)28-35-24/h6-7,10,12,19H,3-5,8-9,11,13-18,20H2,1-2H3
InChIKeyWFLLIJBOWFUFOT-UHFFFAOYSA-N
MW483.61 g/mol
LogP3.88
Rot. Bonds5

About 5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133070417) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is 5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

Compound Name5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
PubChem CID133070417
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Name5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3cc(CC)no3)CCO2)C1=O
InChIInChI=1S/C27H37N3O5/c1-3-5-14-29-15-17-33-23-12-7-6-10-21(23)11-8-9-13-27(26(29)32)20-30(16-18-34-27)25(31)24-19-22(4-2)28-35-24/h6-7,10,12,19H,3-5,8-9,11,13-18,20H2,1-2H3
InChIKeyWFLLIJBOWFUFOT-UHFFFAOYSA-N
XLogP3.88
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one with MolForge

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Related Compounds

5-butyl-4'-(2-chlorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070212
5-butyl-4'-(5-chloro-1-benzofuran-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 110064181
5-ethyl-4'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133069216
5-butyl-4'-[2-(1-hydroxycyclohexyl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 155990076
5-butyl-4'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133072150
5-butyl-4'-(5-chloro-1H-indole-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133069002
5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070173
N-[1-(5-butyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-2-methyl-1-oxopropan-2-yl]-2-(4-fluorophenyl)acetamide
CID 133070348
4'-[5-(4-chlorophenyl)furan-2-carbonyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070299
N-[1-(5-butyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide
CID 133070310
5-butyl-4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133072144
4'-(2-chlorobenzoyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070248

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The IUPAC name of 5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133070417) is 5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.
What is the SMILES notation for 5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The canonical SMILES for 5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is CCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3cc(CC)no3)CCO2)C1=O.
What is the InChIKey of 5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The InChIKey is WFLLIJBOWFUFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-3-5-14-29-15-17-33-23-12-7-6-10-21(23)11-8-9-13-27(26(29)32)20-30(16-18-34-27)25(31)24-19-22(4-2)28-35-24/h6-7,10,12,19H,3-5,8-9,11,13-18,20H2,1-2H3.
What are the key properties of 5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 483.61 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133070417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).