5-(4-fluorophenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene

C19H12FN3 — CID 171780846

IUPAC5-(4-fluorophenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene
SMILESFc1ccc(-c2cnc3c4[nH]c5ccccc5c4ccn23)cc1
InChIInChI=1S/C19H12FN3/c20-13-7-5-12(6-8-13)17-11-21-19-18-15(9-10-23(17)19)14-3-1-2-4-16(14)22-18/h1-11,22H
InChIKeyQXYXSWSPKGULRA-UHFFFAOYSA-N
MW301.32 g/mol
LogP4.77
Rot. Bonds1

About 5-(4-fluorophenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene

5-(4-fluorophenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene (PubChem CID 171780846) has the molecular formula C19H12FN3 and a molecular weight of 301.32 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene
PubChem CID171780846
Molecular FormulaC19H12FN3
Molecular Weight301.32 g/mol
Exact Mass301.10
IUPAC Name5-(4-fluorophenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene
SMILESFc1ccc(-c2cnc3c4[nH]c5ccccc5c4ccn23)cc1
InChIInChI=1S/C19H12FN3/c20-13-7-5-12(6-8-13)17-11-21-19-18-15(9-10-23(17)19)14-3-1-2-4-16(14)22-18/h1-11,22H
InChIKeyQXYXSWSPKGULRA-UHFFFAOYSA-N
XLogP4.77
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene?
The IUPAC name of 5-(4-fluorophenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene (CID 171780846) is 5-(4-fluorophenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene.
What is the SMILES notation for 5-(4-fluorophenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene?
The canonical SMILES for 5-(4-fluorophenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene is Fc1ccc(-c2cnc3c4[nH]c5ccccc5c4ccn23)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene?
The InChIKey is QXYXSWSPKGULRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3/c20-13-7-5-12(6-8-13)17-11-21-19-18-15(9-10-23(17)19)14-3-1-2-4-16(14)22-18/h1-11,22H.
What are the key properties of 5-(4-fluorophenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene?
5-(4-fluorophenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene has a molecular weight of 301.32 g/mol, XLogP of 4.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene is sourced from PubChem (CID 171780846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).