3-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 145413865

IUPAC3-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)-c1cc(F)cc3c(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)ccc-2c13
InChIInChI=1S/C34H16FN5O/c35-20-15-24-22(13-14-23-32(24)25(16-20)34-33(23)38-26(17-36)27(18-37)39-34)19-9-11-21(12-10-19)40-28-5-1-3-7-30(28)41-31-8-4-2-6-29(31)40/h1-16H
InChIKeyDAWLANBOEZMNIC-UHFFFAOYSA-N
MW529.53 g/mol
LogP8.40
Rot. Bonds2

About 3-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

3-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 145413865) has the molecular formula C34H16FN5O and a molecular weight of 529.53 g/mol. Its IUPAC name is 3-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 Name3-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 CID145413865
Molecular FormulaC34H16FN5O
Molecular Weight529.53 g/mol
Exact Mass529.13
IUPAC Name3-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)-c1cc(F)cc3c(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)ccc-2c13
InChIInChI=1S/C34H16FN5O/c35-20-15-24-22(13-14-23-32(24)25(16-20)34-33(23)38-26(17-36)27(18-37)39-34)19-9-11-21(12-10-19)40-28-5-1-3-7-30(28)41-31-8-4-2-6-29(31)40/h1-16H
InChIKeyDAWLANBOEZMNIC-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 3-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 3-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 3-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 145413865) is 3-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 3-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 3-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)-c1cc(F)cc3c(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)ccc-2c13.
What is the InChIKey of 3-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 DAWLANBOEZMNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16FN5O/c35-20-15-24-22(13-14-23-32(24)25(16-20)34-33(23)38-26(17-36)27(18-37)39-34)19-9-11-21(12-10-19)40-28-5-1-3-7-30(28)41-31-8-4-2-6-29(31)40/h1-16H.
What are the key properties of 3-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?
3-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 3-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 145413865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).