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

C28H35ClN2O4 — CID 133070212

IUPAC5-butyl-4'-(2-chlorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3ccccc3Cl)CCO2)C1=O
InChIInChI=1S/C28H35ClN2O4/c1-2-3-16-30-17-19-34-25-14-7-4-10-22(25)11-8-9-15-28(27(30)33)21-31(18-20-35-28)26(32)23-12-5-6-13-24(23)29/h4-7,10,12-14H,2-3,8-9,11,15-21H2,1H3
InChIKeyKMZQIXKPUOCMQM-UHFFFAOYSA-N
MW499.05 g/mol
LogP4.99
Rot. Bonds4

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

5-butyl-4'-(2-chlorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133070212) has the molecular formula C28H35ClN2O4 and a molecular weight of 499.05 g/mol. Its IUPAC name is 5-butyl-4'-(2-chlorobenzoyl)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'-(2-chlorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
PubChem CID133070212
Molecular FormulaC28H35ClN2O4
Molecular Weight499.05 g/mol
Exact Mass498.23
IUPAC Name5-butyl-4'-(2-chlorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3ccccc3Cl)CCO2)C1=O
InChIInChI=1S/C28H35ClN2O4/c1-2-3-16-30-17-19-34-25-14-7-4-10-22(25)11-8-9-15-28(27(30)33)21-31(18-20-35-28)26(32)23-12-5-6-13-24(23)29/h4-7,10,12-14H,2-3,8-9,11,15-21H2,1H3
InChIKeyKMZQIXKPUOCMQM-UHFFFAOYSA-N
XLogP4.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.05
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-butyl-4'-(2-chlorobenzoyl)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

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
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'-(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-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
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
4'-(4-chloro-1-propylpyrazole-3-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133072109
4'-(3-chloro-4-fluorobenzoyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070246
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-methyl-4'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133066018
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
5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133065843

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4'-(2-chlorobenzoyl)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'-(2-chlorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133070212) is 5-butyl-4'-(2-chlorobenzoyl)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'-(2-chlorobenzoyl)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'-(2-chlorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is CCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3ccccc3Cl)CCO2)C1=O.
What is the InChIKey of 5-butyl-4'-(2-chlorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The InChIKey is KMZQIXKPUOCMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O4/c1-2-3-16-30-17-19-34-25-14-7-4-10-22(25)11-8-9-15-28(27(30)33)21-31(18-20-35-28)26(32)23-12-5-6-13-24(23)29/h4-7,10,12-14H,2-3,8-9,11,15-21H2,1H3.
What are the key properties of 5-butyl-4'-(2-chlorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
5-butyl-4'-(2-chlorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 499.05 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4'-(2-chlorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133070212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).