4-[[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]methyl]-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile

C29H16FN5O — CID 145413474

About 4-[[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]methyl]-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile

4-[[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]methyl]-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile (PubChem CID 145413474) has the molecular formula C29H16FN5O and a molecular weight of 469.48 g/mol. Its IUPAC name is 4-[[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]methyl]-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]methyl]-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile
• PubChem CID: 145413474
• Molecular Formula: C29H16FN5O
• Molecular Weight: 469.48 g/mol
• Exact Mass: 469.13
• IUPAC Name: 4-[[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]methyl]-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile
• SMILES: C=CC1=C(C=C)N(Cc2cc(F)c3c4c(cccc24)-c2nc(C#N)c(C#N)nc2-3)c2ccccc2O1
• InChI: InChI=1S/C29H16FN5O/c1-3-22-24(4-2)36-25-11-6-5-10-23(25)35(22)15-16-12-19(30)27-26-17(16)8-7-9-18(26)28-29(27)34-21(14-32)20(13-31)33-28/h3-12H,1-2,15H2
• InChIKey: USNDCMWFISVMGP-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 85.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.48
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]methyl]-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile?

The IUPAC name of 4-[[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]methyl]-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile (CID 145413474) is 4-[[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]methyl]-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile.

What is the SMILES notation for 4-[[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]methyl]-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile?

The canonical SMILES for 4-[[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]methyl]-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile is C=CC1=C(C=C)N(Cc2cc(F)c3c4c(cccc24)-c2nc(C#N)c(C#N)nc2-3)c2ccccc2O1.

What is the InChIKey of 4-[[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]methyl]-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile?

The InChIKey is USNDCMWFISVMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16FN5O/c1-3-22-24(4-2)36-25-11-6-5-10-23(25)35(22)15-16-12-19(30)27-26-17(16)8-7-9-18(26)28-29(27)34-21(14-32)20(13-31)33-28/h3-12H,1-2,15H2.

What are the key properties of 4-[[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]methyl]-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile?

4-[[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]methyl]-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile has a molecular weight of 469.48 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]methyl]-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile is sourced from PubChem (CID 145413474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).