NUC

(2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

Created: 2022-04-08
Last modified:  2022-12-14

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count1
Bond Count57
Aromatic Bond Count16
2D diagram of NUC
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Chemical Component Summary

Name(2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
Systematic Name (OpenEye OEToolkits)(~{E})-3-[(7~{S})-7-azanyl-8-oxidanylidene-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-~{N}-methyl-~{N}-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
FormulaC23 H24 N4 O3
Molecular Weight404.462
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01NC1CCc2cc(cnc2NC1=O)/C=C/C(=O)N(C)Cc1oc2ccccc2c1C
SMILESCACTVS3.385CN(Cc1oc2ccccc2c1C)C(=O)C=Cc3cnc4NC(=O)[CH](N)CCc4c3
SMILESOpenEye OEToolkits2.0.7Cc1c2ccccc2oc1CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)C(CC4)N
Canonical SMILESCACTVS3.385 CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c3cnc4NC(=O)[C@@H](N)CCc4c3
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c2ccccc2oc1CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=O)[C@H](CC4)N
InChIInChI1.03 InChI=1S/C23H24N4O3/c1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29)/b10-7+/t18-/m0/s1
InChIKeyInChI1.03 ZWQNEFFHBSGFHV-HKMNZKMDSA-N

Related Resource References

Resource NameReference
PubChem 156500174