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

C20H16FNO3 — CID 715288

IUPAC4-(4-fluorophenyl)-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(c1ccc(F)cc1)C3
InChIInChI=1S/C20H16FNO3/c21-12-4-6-13(7-5-12)22-10-17-18(24-11-22)9-8-15-14-2-1-3-16(14)20(23)25-19(15)17/h4-9H,1-3,10-11H2
InChIKeyWEFUZWIWDCGKBR-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.78
Rot. Bonds1

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

4-(4-fluorophenyl)-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 715288) has the molecular formula C20H16FNO3 and a molecular weight of 337.35 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-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-(4-fluorophenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
PubChem CID715288
Molecular FormulaC20H16FNO3
Molecular Weight337.35 g/mol
Exact Mass337.11
IUPAC Name4-(4-fluorophenyl)-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(c1ccc(F)cc1)C3
InChIInChI=1S/C20H16FNO3/c21-12-4-6-13(7-5-12)22-10-17-18(24-11-22)9-8-15-14-2-1-3-16(14)20(23)25-19(15)17/h4-9H,1-3,10-11H2
InChIKeyWEFUZWIWDCGKBR-UHFFFAOYSA-N
XLogP3.78
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one (CID 715288) is 4-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(c1ccc(F)cc1)C3.
What is the InChIKey of 4-(4-fluorophenyl)-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 WEFUZWIWDCGKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO3/c21-12-4-6-13(7-5-12)22-10-17-18(24-11-22)9-8-15-14-2-1-3-16(14)20(23)25-19(15)17/h4-9H,1-3,10-11H2.
What are the key properties of 4-(4-fluorophenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
4-(4-fluorophenyl)-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 337.35 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-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 715288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).