YN2

4-{(1E)-3-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-oxoprop-1-en-1-yl}benzonitrile

Created:	2023-06-19
Last modified:	2024-12-18

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1 entries where YN2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	2
Bond Count	61
Aromatic Bond Count	16

2D diagram of YN2

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Chemical Component Summary
Name	4-{(1E)-3-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-oxoprop-1-en-1-yl}benzonitrile
Systematic Name (OpenEye OEToolkits)	4-[(~{E})-3-[(3~{a}~{R},8~{a}~{S})-2-(1~{H}-benzotriazol-5-ylcarbonyl)-1,3,3~{a},4,5,7,8,8~{a}-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxidanylidene-prop-1-enyl]benzenecarbonitrile
Formula	C₂₅ H₂₄ N₆ O₂
Molecular Weight	440.497
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1)C(=O)c1cc2nn[NH]c2cc1
SMILES	CACTVS	3.385	O=C(C=Cc1ccc(cc1)C#N)N2CC[CH]3CN(C[CH]3CC2)C(=O)c4ccc5[nH]nnc5c4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C=CC(=O)N2CCC3CN(CC3CC2)C(=O)c4ccc5c(c4)nn[nH]5)C#N
Canonical SMILES	CACTVS	3.385	O=C(\C=C\c1ccc(cc1)C#N)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5[nH]nnc5c4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1/C=C/C(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5c(c4)nn[nH]5)C#N
InChI	InChI	1.06	InChI=1S/C25H24N6O2/c26-14-18-3-1-17(2-4-18)5-8-24(32)30-11-9-20-15-31(16-21(20)10-12-30)25(33)19-6-7-22-23(13-19)28-29-27-22/h1-8,13,20-21H,9-12,15-16H2,(H,27,28,29)
InChIKey	InChI	1.06	FGNLTQZWSNNXOI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	118271060

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