4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.0^2,6]dodeca-1(8),3,5-triene-5-carboxamide

CovInDB Inhibitor

CI004644

Name

4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.0^2,6]dodeca-1(8),3,5-triene-5-carboxamide

Molecular Formula

C₂₄H₂₁N₅O₃

Molecular Weight

427.16 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.0^2,6]dodeca-1(8),3,5-triene-5-carboxamide

InChI

InChI=1S/C24H21N5O3/c1-2-20(30)28-13-12-18-19(14-28)29-24(26-18)21(23(25)31)22(27-29)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h2-11,26H,1,12-14H2,(H2,25,31)

InChI Key

SEEJRWBTNZCBHF-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)N1CCc2[nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3c2C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

427.16 g/mol

Computed by RDKit

logP

3.33

Computed by ALOGPS

logS

-3.84

Computed by ALOGPS

Heavy Atom Count

32

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

105.72 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.