4-fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile

C34H16FN5O — CID 145413837

IUPAC4-fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile
SMILESN#Cc1nc2c(nc1C#N)-c1ccc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)c3c(F)ccc-2c13
InChIInChI=1S/C34H16FN5O/c35-24-16-15-23-31-22(33-34(23)39-26(18-37)25(17-36)38-33)14-13-21(32(24)31)19-9-11-20(12-10-19)40-27-5-1-3-7-29(27)41-30-8-4-2-6-28(30)40/h1-16H
InChIKeyYALXLFDZYPHHLI-UHFFFAOYSA-N
MW529.53 g/mol
LogP8.40
Rot. Bonds2

About 4-fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile

4-fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile (PubChem CID 145413837) has the molecular formula C34H16FN5O and a molecular weight of 529.53 g/mol. Its IUPAC name is 4-fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile.

Molecular Properties

Compound Name4-fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile
PubChem CID145413837
Molecular FormulaC34H16FN5O
Molecular Weight529.53 g/mol
Exact Mass529.13
IUPAC Name4-fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile
SMILESN#Cc1nc2c(nc1C#N)-c1ccc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)c3c(F)ccc-2c13
InChIInChI=1S/C34H16FN5O/c35-24-16-15-23-31-22(33-34(23)39-26(18-37)25(17-36)38-33)14-13-21(32(24)31)19-9-11-20(12-10-19)40-27-5-1-3-7-29(27)41-30-8-4-2-6-28(30)40/h1-16H
InChIKeyYALXLFDZYPHHLI-UHFFFAOYSA-N
XLogP8.40
TPSA85.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile?
The IUPAC name of 4-fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile (CID 145413837) is 4-fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile.
What is the SMILES notation for 4-fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile?
The canonical SMILES for 4-fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile is N#Cc1nc2c(nc1C#N)-c1ccc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)c3c(F)ccc-2c13.
What is the InChIKey of 4-fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile?
The InChIKey is YALXLFDZYPHHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16FN5O/c35-24-16-15-23-31-22(33-34(23)39-26(18-37)25(17-36)38-33)14-13-21(32(24)31)19-9-11-20(12-10-19)40-27-5-1-3-7-29(27)41-30-8-4-2-6-28(30)40/h1-16H.
What are the key properties of 4-fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile?
4-fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile has a molecular weight of 529.53 g/mol, XLogP of 8.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile is sourced from PubChem (CID 145413837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).