4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

C26H30ClFN2O5 — CID 133070852

IUPAC4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCN1CCOc2ccccc2CCCCC2(CN(C(=O)COc3ccc(F)c(Cl)c3)CCO2)C1=O
InChIInChI=1S/C26H30ClFN2O5/c1-29-12-14-33-23-8-3-2-6-19(23)7-4-5-11-26(25(29)32)18-30(13-15-35-26)24(31)17-34-20-9-10-22(28)21(27)16-20/h2-3,6,8-10,16H,4-5,7,11-15,17-18H2,1H3
InChIKeyOPODKCBNQBBQJI-UHFFFAOYSA-N
MW504.99 g/mol
LogP3.72
Rot. Bonds3

About 4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133070852) has the molecular formula C26H30ClFN2O5 and a molecular weight of 504.99 g/mol. Its IUPAC name is 4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

Compound Name4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
PubChem CID133070852
Molecular FormulaC26H30ClFN2O5
Molecular Weight504.99 g/mol
Exact Mass504.18
IUPAC Name4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCN1CCOc2ccccc2CCCCC2(CN(C(=O)COc3ccc(F)c(Cl)c3)CCO2)C1=O
InChIInChI=1S/C26H30ClFN2O5/c1-29-12-14-33-23-8-3-2-6-19(23)7-4-5-11-26(25(29)32)18-30(13-15-35-26)24(31)17-34-20-9-10-22(28)21(27)16-20/h2-3,6,8-10,16H,4-5,7,11-15,17-18H2,1H3
InChIKeyOPODKCBNQBBQJI-UHFFFAOYSA-N
XLogP3.72
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.99
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[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-ethyl-4'-[2-(2-fluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070191
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
4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070395
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-(2,6-dimethylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070443
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
1'-[2-(2-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133067679
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 133071787
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
1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133066883
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
4'-(2-cyclopropylacetyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 110064224

Frequently Asked Questions

What is the IUPAC name of 4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The IUPAC name of 4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133070852) is 4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.
What is the SMILES notation for 4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The canonical SMILES for 4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is CN1CCOc2ccccc2CCCCC2(CN(C(=O)COc3ccc(F)c(Cl)c3)CCO2)C1=O.
What is the InChIKey of 4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The InChIKey is OPODKCBNQBBQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN2O5/c1-29-12-14-33-23-8-3-2-6-19(23)7-4-5-11-26(25(29)32)18-30(13-15-35-26)24(31)17-34-20-9-10-22(28)21(27)16-20/h2-3,6,8-10,16H,4-5,7,11-15,17-18H2,1H3.
What are the key properties of 4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 504.99 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133070852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).