A1H1H

(~{E})-~{N}-methyl-~{N}-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2~{R},3~{S})-2-methyl-3-oxidanyl-4-oxidanylidene-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]prop-2-enamide

Created:2023-12-22
Last modified:  2025-08-20

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count2
Bond Count58
Aromatic Bond Count16
2D diagram of A1H1H
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Chemical Component Summary

Name(~{E})-~{N}-methyl-~{N}-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2~{R},3~{S})-2-methyl-3-oxidanyl-4-oxidanylidene-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]prop-2-enamide
Systematic Name (OpenEye OEToolkits)(~{E})-~{N}-methyl-~{N}-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2~{R},3~{S})-2-methyl-3-oxidanyl-4-oxidanylidene-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]prop-2-enamide
FormulaC23 H24 N4 O4
Molecular Weight420.461
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[CH]1Nc2cc(C=CC(=O)N(C)Cc3oc4ccccc4c3C)cnc2NC(=O)[CH]1O
SMILESOpenEye OEToolkits2.0.7Cc1c2ccccc2oc1CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)C(C(N4)C)O
Canonical SMILESCACTVS3.385 C[C@H]1Nc2cc(\C=C\C(=O)N(C)Cc3oc4ccccc4c3C)cnc2NC(=O)[C@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c2ccccc2oc1CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=O)[C@H]([C@H](N4)C)O
InChIInChI1.06 InChI=1S/C23H24N4O4/c1-13-16-6-4-5-7-18(16)31-19(13)12-27(3)20(28)9-8-15-10-17-22(24-11-15)26-23(30)21(29)14(2)25-17/h4-11,14,21,25,29H,12H2,1-3H3,(H,24,26,30)/b9-8+/t14-,21+/m1/s1
InChIKeyInChI1.06 YEFHSSWFLULRED-UGZSOSCUSA-N