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

C26H30ClFN2O4 — CID 133070246

IUPAC4'-(3-chloro-4-fluorobenzoyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3ccc(F)c(Cl)c3)CCO2)C1=O
InChIInChI=1S/C26H30ClFN2O4/c1-2-29-13-15-33-23-9-4-3-7-19(23)8-5-6-12-26(25(29)32)18-30(14-16-34-26)24(31)20-10-11-22(28)21(27)17-20/h3-4,7,9-11,17H,2,5-6,8,12-16,18H2,1H3
InChIKeyBNLJCMULDNOVBE-UHFFFAOYSA-N
MW488.99 g/mol
LogP4.34
Rot. Bonds2

About 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

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 (PubChem CID 133070246) has the molecular formula C26H30ClFN2O4 and a molecular weight of 488.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4'-(3-chloro-4-fluorobenzoyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
PubChem CID133070246
Molecular FormulaC26H30ClFN2O4
Molecular Weight488.99 g/mol
Exact Mass488.19
IUPAC Name4'-(3-chloro-4-fluorobenzoyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3ccc(F)c(Cl)c3)CCO2)C1=O
InChIInChI=1S/C26H30ClFN2O4/c1-2-29-13-15-33-23-9-4-3-7-19(23)8-5-6-12-26(25(29)32)18-30(14-16-34-26)24(31)20-10-11-22(28)21(27)17-20/h3-4,7,9-11,17H,2,5-6,8,12-16,18H2,1H3
InChIKeyBNLJCMULDNOVBE-UHFFFAOYSA-N
XLogP4.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

5-ethyl-4'-(4-fluorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133065920
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
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'-(quinoline-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070247
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
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-chlorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070212
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'-(2-cyclopropylacetyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 110064224
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
5-ethyl-4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133072341
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3ccc(F)c(Cl)c3)CCO2)C1=O.
What is the InChIKey of 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?
The InChIKey is BNLJCMULDNOVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN2O4/c1-2-29-13-15-33-23-9-4-3-7-19(23)8-5-6-12-26(25(29)32)18-30(14-16-34-26)24(31)20-10-11-22(28)21(27)17-20/h3-4,7,9-11,17H,2,5-6,8,12-16,18H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 488.99 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133070246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).