4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one

C22H20FNO3 — CID 2019388

IUPAC4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
SMILESO=c1oc2c3c(ccc2c2c1CCC2)OCN(CCc1ccc(F)cc1)C3
InChIInChI=1S/C22H20FNO3/c23-15-6-4-14(5-7-15)10-11-24-12-19-20(26-13-24)9-8-17-16-2-1-3-18(16)22(25)27-21(17)19/h4-9H,1-3,10-13H2
InChIKeyLJEWKCPGIQFEBR-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.82
Rot. Bonds3

About 4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one

4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one (PubChem CID 2019388) has the molecular formula C22H20FNO3 and a molecular weight of 365.40 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
PubChem CID2019388
Molecular FormulaC22H20FNO3
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Name4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
SMILESO=c1oc2c3c(ccc2c2c1CCC2)OCN(CCc1ccc(F)cc1)C3
InChIInChI=1S/C22H20FNO3/c23-15-6-4-14(5-7-15)10-11-24-12-19-20(26-13-24)9-8-17-16-2-1-3-18(16)22(25)27-21(17)19/h4-9H,1-3,10-13H2
InChIKeyLJEWKCPGIQFEBR-UHFFFAOYSA-N
XLogP3.82
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
The IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one (CID 2019388) is 4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one is O=c1oc2c3c(ccc2c2c1CCC2)OCN(CCc1ccc(F)cc1)C3.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
The InChIKey is LJEWKCPGIQFEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3/c23-15-6-4-14(5-7-15)10-11-24-12-19-20(26-13-24)9-8-17-16-2-1-3-18(16)22(25)27-21(17)19/h4-9H,1-3,10-13H2.
What are the key properties of 4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one has a molecular weight of 365.40 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one is sourced from PubChem (CID 2019388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).