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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2 entries where 45R is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	17

2D diagram of 45R

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Chemical Component Summary
Name	7-{[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
Formula	C₂₁ H₂₃ N₄ O₂
Molecular Weight	363.433
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c2c(OC)cc(c1cnnc1)cc2)Nc3cc4c(cc3)CC[NH2+]CC4
SMILES	CACTVS	3.385	COc1cc(ccc1C(=O)Nc2ccc3CC[NH2+]CCc3c2)c4c[nH]nc4
SMILES	OpenEye OEToolkits	1.7.6	COc1cc(ccc1C(=O)Nc2ccc3c(c2)CC[NH2+]CC3)c4c[nH]nc4
Canonical SMILES	CACTVS	3.385	COc1cc(ccc1C(=O)Nc2ccc3CC[NH2+]CCc3c2)c4c[nH]nc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1cc(ccc1C(=O)Nc2ccc3c(c2)CC[NH2+]CC3)c4c[nH]nc4
InChI	InChI	1.03	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
InChIKey	InChI	1.03	GMZCYCKIXQZORP-UHFFFAOYSA-O

Related Resource References

Resource Name	Reference
PubChem	78673830

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