2IV

(3~{S},8~{a}~{S})-3-[(4-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Created:	2022-12-19
Last modified:	2023-04-26

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1 entries where 2IV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	2
Bond Count	41
Aromatic Bond Count	10

2D diagram of 2IV

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Chemical Component Summary
Name	(3~{S},8~{a}~{S})-3-[(4-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Systematic Name (OpenEye OEToolkits)	(3~{S},8~{a}~{S})-3-[(4-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Formula	C₁₆ H₁₆ F N₃ O₂
Molecular Weight	301.316
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Fc1cccc2[nH]cc(C[CH]3NC(=O)[CH]4CCCN4C3=O)c12
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)F)c(c[nH]2)CC3C(=O)N4CCCC4C(=O)N3
Canonical SMILES	CACTVS	3.385	Fc1cccc2[nH]cc(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c12
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)F)c(c[nH]2)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3
InChI	InChI	1.06	InChI=1S/C16H16FN3O2/c17-10-3-1-4-11-14(10)9(8-18-11)7-12-16(22)20-6-2-5-13(20)15(21)19-12/h1,3-4,8,12-13,18H,2,5-7H2,(H,19,21)/t12-,13-/m0/s1
InChIKey	InChI	1.06	BDTWCDGKPNOPEO-STQMWFEESA-N

Related Resource References

Resource Name	Reference
PubChem	168007541

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