B7B

4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide

Created:2017-09-20
Last modified:  2018-08-29

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count2
Bond Count63
Aromatic Bond Count12
2D diagram of B7B
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Chemical Component Summary

Name4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide
Systematic Name (OpenEye OEToolkits)4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide
FormulaC23 H28 N6 O2
Molecular Weight420.507
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CN1C(=O)[CH]2CCC[CH]2N(C3CCCC3)c4nc(Nc5ccc(cc5)C(N)=O)ncc14
SMILESOpenEye OEToolkits2.0.6CN1c2cnc(nc2N(C3CCCC3C1=O)C4CCCC4)Nc5ccc(cc5)C(=O)N
Canonical SMILESCACTVS3.385 CN1C(=O)[C@H]2CCC[C@H]2N(C3CCCC3)c4nc(Nc5ccc(cc5)C(N)=O)ncc14
Canonical SMILESOpenEye OEToolkits2.0.6 CN1c2cnc(nc2N([C@@H]3CCC[C@@H]3C1=O)C4CCCC4)Nc5ccc(cc5)C(=O)N
InChIInChI1.03 InChI=1S/C23H28N6O2/c1-28-19-13-25-23(26-15-11-9-14(10-12-15)20(24)30)27-21(19)29(16-5-2-3-6-16)18-8-4-7-17(18)22(28)31/h9-13,16-18H,2-8H2,1H3,(H2,24,30)(H,25,26,27)/t17-,18+/m0/s1
InChIKeyInChI1.03 VJDBYVPTQWPRPA-ZWKOTPCHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3986079
PubChem 68034378
ChEMBL CHEMBL3986079