5-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

C22H25F3N2O3 — CID 658792

IUPAC5-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESO=c1oc2c3c4c(cc2c(C(F)(F)F)c1CCN1CCOCC1)CCCN4CCC3
InChIInChI=1S/C22H25F3N2O3/c23-22(24,25)18-15(5-8-26-9-11-29-12-10-26)21(28)30-20-16-4-2-7-27-6-1-3-14(19(16)27)13-17(18)20/h13H,1-12H2
InChIKeyJOVJKMYFWUCQGB-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.39
Rot. Bonds3

About 5-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

5-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (PubChem CID 658792) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 5-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.

Molecular Properties

Compound Name5-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
PubChem CID658792
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name5-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESO=c1oc2c3c4c(cc2c(C(F)(F)F)c1CCN1CCOCC1)CCCN4CCC3
InChIInChI=1S/C22H25F3N2O3/c23-22(24,25)18-15(5-8-26-9-11-29-12-10-26)21(28)30-20-16-4-2-7-27-6-1-3-14(19(16)27)13-17(18)20/h13H,1-12H2
InChIKeyJOVJKMYFWUCQGB-UHFFFAOYSA-N
XLogP3.39
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The IUPAC name of 5-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (CID 658792) is 5-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.
What is the SMILES notation for 5-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The canonical SMILES for 5-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is O=c1oc2c3c4c(cc2c(C(F)(F)F)c1CCN1CCOCC1)CCCN4CCC3.
What is the InChIKey of 5-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The InChIKey is JOVJKMYFWUCQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c23-22(24,25)18-15(5-8-26-9-11-29-12-10-26)21(28)30-20-16-4-2-7-27-6-1-3-14(19(16)27)13-17(18)20/h13H,1-12H2.
What are the key properties of 5-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
5-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one has a molecular weight of 422.45 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is sourced from PubChem (CID 658792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).