11-(4-fluorophenyl)-5-methoxy-8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

C21H14FN3O — CID 102197792

IUPAC11-(4-fluorophenyl)-5-methoxy-8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
SMILESCOc1ccc2c(c1)Nc1nc(-c3ccc(F)cc3)cc3ccnc-2c13
InChIInChI=1S/C21H14FN3O/c1-26-15-6-7-16-18(11-15)25-21-19-13(8-9-23-20(16)19)10-17(24-21)12-2-4-14(22)5-3-12/h2-11H,1H3,(H,24,25)
InChIKeyMICBKNXOOJJFTF-UHFFFAOYSA-N
MW343.36 g/mol
LogP5.17
Rot. Bonds2

About 11-(4-fluorophenyl)-5-methoxy-8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

11-(4-fluorophenyl)-5-methoxy-8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (PubChem CID 102197792) has the molecular formula C21H14FN3O and a molecular weight of 343.36 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-5-methoxy-8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

Molecular Properties

Compound Name11-(4-fluorophenyl)-5-methoxy-8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
PubChem CID102197792
Molecular FormulaC21H14FN3O
Molecular Weight343.36 g/mol
Exact Mass343.11
IUPAC Name11-(4-fluorophenyl)-5-methoxy-8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
SMILESCOc1ccc2c(c1)Nc1nc(-c3ccc(F)cc3)cc3ccnc-2c13
InChIInChI=1S/C21H14FN3O/c1-26-15-6-7-16-18(11-15)25-21-19-13(8-9-23-20(16)19)10-17(24-21)12-2-4-14(22)5-3-12/h2-11H,1H3,(H,24,25)
InChIKeyMICBKNXOOJJFTF-UHFFFAOYSA-N
XLogP5.17
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.36
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-(4-fluorophenyl)-5-methoxy-8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorophenyl)-5-methoxy-8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The IUPAC name of 11-(4-fluorophenyl)-5-methoxy-8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 102197792) is 11-(4-fluorophenyl)-5-methoxy-8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.
What is the SMILES notation for 11-(4-fluorophenyl)-5-methoxy-8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The canonical SMILES for 11-(4-fluorophenyl)-5-methoxy-8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is COc1ccc2c(c1)Nc1nc(-c3ccc(F)cc3)cc3ccnc-2c13.
What is the InChIKey of 11-(4-fluorophenyl)-5-methoxy-8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The InChIKey is MICBKNXOOJJFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O/c1-26-15-6-7-16-18(11-15)25-21-19-13(8-9-23-20(16)19)10-17(24-21)12-2-4-14(22)5-3-12/h2-11H,1H3,(H,24,25).
What are the key properties of 11-(4-fluorophenyl)-5-methoxy-8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
11-(4-fluorophenyl)-5-methoxy-8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene has a molecular weight of 343.36 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluorophenyl)-5-methoxy-8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is sourced from PubChem (CID 102197792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).