10-[4-(2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine

C34H22FN3O — CID 145413940

About 10-[4-(2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine

10-[4-(2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine (PubChem CID 145413940) has the molecular formula C34H22FN3O and a molecular weight of 507.57 g/mol. Its IUPAC name is 10-[4-(2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine.

Molecular Properties

• Compound Name: 10-[4-(2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine
• PubChem CID: 145413940
• Molecular Formula: C34H22FN3O
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.17
• IUPAC Name: 10-[4-(2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine
• SMILES: Cc1cc(N2c3ccccc3Oc3ccccc32)c(C)cc1-c1cc(F)c2c3c(cccc13)-c1nccnc1-2
• InChI: InChI=1S/C34H22FN3O/c1-19-17-28(38-26-10-3-5-12-29(26)39-30-13-6-4-11-27(30)38)20(2)16-23(19)24-18-25(35)32-31-21(24)8-7-9-22(31)33-34(32)37-15-14-36-33/h3-18H,1-2H3
• InChIKey: MLEINFYQSRMPEL-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 38.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-[4-(2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine?

The IUPAC name of 10-[4-(2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine (CID 145413940) is 10-[4-(2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine.

What is the SMILES notation for 10-[4-(2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine?

The canonical SMILES for 10-[4-(2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine is Cc1cc(N2c3ccccc3Oc3ccccc32)c(C)cc1-c1cc(F)c2c3c(cccc13)-c1nccnc1-2.

What is the InChIKey of 10-[4-(2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine?

The InChIKey is MLEINFYQSRMPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22FN3O/c1-19-17-28(38-26-10-3-5-12-29(26)39-30-13-6-4-11-27(30)38)20(2)16-23(19)24-18-25(35)32-31-21(24)8-7-9-22(31)33-34(32)37-15-14-36-33/h3-18H,1-2H3.

What are the key properties of 10-[4-(2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine?

10-[4-(2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine has a molecular weight of 507.57 g/mol, XLogP of 9.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine is sourced from PubChem (CID 145413940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).