4-[3-(trifluoromethyl)phenyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one

C21H16F3NO3 — CID 1180692

IUPAC4-[3-(trifluoromethyl)phenyl]-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(c1cccc(C(F)(F)F)c1)C3
InChIInChI=1S/C21H16F3NO3/c22-21(23,24)12-3-1-4-13(9-12)25-10-17-18(27-11-25)8-7-15-14-5-2-6-16(14)20(26)28-19(15)17/h1,3-4,7-9H,2,5-6,10-11H2
InChIKeyBQTBDIDKHKEUMT-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.66
Rot. Bonds1

About 4-[3-(trifluoromethyl)phenyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one

4-[3-(trifluoromethyl)phenyl]-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 1180692) has the molecular formula C21H16F3NO3 and a molecular weight of 387.36 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
PubChem CID1180692
Molecular FormulaC21H16F3NO3
Molecular Weight387.36 g/mol
Exact Mass387.11
IUPAC Name4-[3-(trifluoromethyl)phenyl]-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(c1cccc(C(F)(F)F)c1)C3
InChIInChI=1S/C21H16F3NO3/c22-21(23,24)12-3-1-4-13(9-12)25-10-17-18(27-11-25)8-7-15-14-5-2-6-16(14)20(26)28-19(15)17/h1,3-4,7-9H,2,5-6,10-11H2
InChIKeyBQTBDIDKHKEUMT-UHFFFAOYSA-N
XLogP4.66
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one (CID 1180692) is 4-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-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(c1cccc(C(F)(F)F)c1)C3.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]-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 BQTBDIDKHKEUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO3/c22-21(23,24)12-3-1-4-13(9-12)25-10-17-18(27-11-25)8-7-15-14-5-2-6-16(14)20(26)28-19(15)17/h1,3-4,7-9H,2,5-6,10-11H2.
What are the key properties of 4-[3-(trifluoromethyl)phenyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
4-[3-(trifluoromethyl)phenyl]-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 387.36 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]-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 1180692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).