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

C28H12FN5O — CID 145413666

IUPAC4-fluoro-6-phenoxazin-10-yl-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(N3c4ccccc4Oc4ccccc43)c3c(F)ccc-2c13
InChIInChI=1S/C28H12FN5O/c29-17-11-9-15-25-16(28-27(15)32-18(13-30)19(14-31)33-28)10-12-22(26(17)25)34-20-5-1-3-7-23(20)35-24-8-4-2-6-21(24)34/h1-12H
InChIKeyKREWQJSNHMXABY-UHFFFAOYSA-N
MW453.44 g/mol
LogP6.74
Rot. Bonds1

About 4-fluoro-6-phenoxazin-10-yl-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-phenoxazin-10-yl-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 145413666) has the molecular formula C28H12FN5O and a molecular weight of 453.44 g/mol. Its IUPAC name is 4-fluoro-6-phenoxazin-10-yl-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-phenoxazin-10-yl-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 CID145413666
Molecular FormulaC28H12FN5O
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC Name4-fluoro-6-phenoxazin-10-yl-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(N3c4ccccc4Oc4ccccc43)c3c(F)ccc-2c13
InChIInChI=1S/C28H12FN5O/c29-17-11-9-15-25-16(28-27(15)32-18(13-30)19(14-31)33-28)10-12-22(26(17)25)34-20-5-1-3-7-23(20)35-24-8-4-2-6-21(24)34/h1-12H
InChIKeyKREWQJSNHMXABY-UHFFFAOYSA-N
XLogP6.74
TPSA85.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-6-phenoxazin-10-yl-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-phenoxazin-10-yl-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-phenoxazin-10-yl-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 145413666) is 4-fluoro-6-phenoxazin-10-yl-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-phenoxazin-10-yl-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-phenoxazin-10-yl-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(N3c4ccccc4Oc4ccccc43)c3c(F)ccc-2c13.
What is the InChIKey of 4-fluoro-6-phenoxazin-10-yl-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 KREWQJSNHMXABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12FN5O/c29-17-11-9-15-25-16(28-27(15)32-18(13-30)19(14-31)33-28)10-12-22(26(17)25)34-20-5-1-3-7-23(20)35-24-8-4-2-6-21(24)34/h1-12H.
What are the key properties of 4-fluoro-6-phenoxazin-10-yl-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-phenoxazin-10-yl-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 453.44 g/mol, XLogP of 6.74, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-phenoxazin-10-yl-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 145413666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).