4-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-trien-13-yl]benzonitrile

C24H17F2N5O4 — CID 90030816

IUPAC4-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-trien-13-yl]benzonitrile
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(c3ccc(C#N)cc3)C2=O)CC(=O)N4)c1F
InChIInChI=1S/C24H17F2N5O4/c1-34-16-8-17(35-2)20(26)22(19(16)25)30-11-13-10-28-23-15(7-18(32)29-23)21(13)31(24(30)33)14-5-3-12(9-27)4-6-14/h3-6,8,10H,7,11H2,1-2H3,(H,28,29,32)
InChIKeyZEALNXGKDNCEDZ-UHFFFAOYSA-N
MW477.43 g/mol
LogP4.02
Rot. Bonds4

About 4-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-trien-13-yl]benzonitrile

4-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-trien-13-yl]benzonitrile (PubChem CID 90030816) has the molecular formula C24H17F2N5O4 and a molecular weight of 477.43 g/mol. Its IUPAC name is 4-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-trien-13-yl]benzonitrile.

Molecular Properties

Compound Name4-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-trien-13-yl]benzonitrile
PubChem CID90030816
Molecular FormulaC24H17F2N5O4
Molecular Weight477.43 g/mol
Exact Mass477.12
IUPAC Name4-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-trien-13-yl]benzonitrile
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(c3ccc(C#N)cc3)C2=O)CC(=O)N4)c1F
InChIInChI=1S/C24H17F2N5O4/c1-34-16-8-17(35-2)20(26)22(19(16)25)30-11-13-10-28-23-15(7-18(32)29-23)21(13)31(24(30)33)14-5-3-12(9-27)4-6-14/h3-6,8,10H,7,11H2,1-2H3,(H,28,29,32)
InChIKeyZEALNXGKDNCEDZ-UHFFFAOYSA-N
XLogP4.02
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-trien-13-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-trien-13-yl]benzonitrile?
The IUPAC name of 4-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-trien-13-yl]benzonitrile (CID 90030816) is 4-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-trien-13-yl]benzonitrile.
What is the SMILES notation for 4-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-trien-13-yl]benzonitrile?
The canonical SMILES for 4-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-trien-13-yl]benzonitrile is COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(c3ccc(C#N)cc3)C2=O)CC(=O)N4)c1F.
What is the InChIKey of 4-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-trien-13-yl]benzonitrile?
The InChIKey is ZEALNXGKDNCEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5O4/c1-34-16-8-17(35-2)20(26)22(19(16)25)30-11-13-10-28-23-15(7-18(32)29-23)21(13)31(24(30)33)14-5-3-12(9-27)4-6-14/h3-6,8,10H,7,11H2,1-2H3,(H,28,29,32).
What are the key properties of 4-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-trien-13-yl]benzonitrile?
4-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-trien-13-yl]benzonitrile has a molecular weight of 477.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-trien-13-yl]benzonitrile is sourced from PubChem (CID 90030816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).