45R

7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium

Created:2014-05-13
Last modified:  2014-10-15

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Chemical Details

Formal Charge1
Atom Count50
Chiral Atom Count0
Bond Count53
Aromatic Bond Count17
2D diagram of 45R

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Chemical Component Summary

Name7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium
Systematic Name (OpenEye OEToolkits)2-methoxy-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide
FormulaC21 H23 N4 O2
Molecular Weight363.433
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c2c(OC)cc(c1cnnc1)cc2)Nc3cc4c(cc3)CC[NH2+]CC4
SMILESCACTVS3.385COc1cc(ccc1C(=O)Nc2ccc3CC[NH2+]CCc3c2)c4c[nH]nc4
SMILESOpenEye OEToolkits1.7.6COc1cc(ccc1C(=O)Nc2ccc3c(c2)CC[NH2+]CC3)c4c[nH]nc4
Canonical SMILESCACTVS3.385 COc1cc(ccc1C(=O)Nc2ccc3CC[NH2+]CCc3c2)c4c[nH]nc4
Canonical SMILESOpenEye OEToolkits1.7.6 COc1cc(ccc1C(=O)Nc2ccc3c(c2)CC[NH2+]CC3)c4c[nH]nc4
InChIInChI1.03 InChI=1S/C21H22N4O2/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26)/p+1
InChIKeyInChI1.03 GMZCYCKIXQZORP-UHFFFAOYSA-O

Related Resource References

Resource NameReference
PubChem 78673830