(2S)-6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one iodide

C30H32FIN8O3S — CID 66547462

IUPAC(2S)-6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one iodide
SMILESCc1ccc(-c2nnc(CSc3n[nH]c(-c4cn5c6c(c(N7CC[N+](C)(C)CC7)c(F)cc6c4=O)OC[C@@H]5C)n3)o2)cc1.[I-]
InChIInChI=1S/C30H32FN8O3S.HI/c1-17-5-7-19(8-6-17)29-35-33-23(42-29)16-43-30-32-28(34-36-30)21-14-38-18(2)15-41-27-24(38)20(26(21)40)13-22(31)25(27)37-9-11-39(3,4)12-10-37;/h5-8,13-14,18H,9-12,15-16H2,1-4H3,(H,32,34,36);1H/q+1;/p-1/t18-;/m0./s1
InChIKeyXKEXINDIKRMJKJ-FERBBOLQSA-M
MW730.61 g/mol
LogP1.43
Rot. Bonds6

About (2S)-6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one iodide

(2S)-6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one iodide (PubChem CID 66547462) has the molecular formula C30H32FIN8O3S and a molecular weight of 730.61 g/mol. Its IUPAC name is (2S)-6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one iodide.

Molecular Properties

Compound Name(2S)-6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one iodide
PubChem CID66547462
Molecular FormulaC30H32FIN8O3S
Molecular Weight730.61 g/mol
Exact Mass730.13
IUPAC Name(2S)-6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one iodide
SMILESCc1ccc(-c2nnc(CSc3n[nH]c(-c4cn5c6c(c(N7CC[N+](C)(C)CC7)c(F)cc6c4=O)OC[C@@H]5C)n3)o2)cc1.[I-]
InChIInChI=1S/C30H32FN8O3S.HI/c1-17-5-7-19(8-6-17)29-35-33-23(42-29)16-43-30-32-28(34-36-30)21-14-38-18(2)15-41-27-24(38)20(26(21)40)13-22(31)25(27)37-9-11-39(3,4)12-10-37;/h5-8,13-14,18H,9-12,15-16H2,1-4H3,(H,32,34,36);1H/q+1;/p-1/t18-;/m0./s1
InChIKeyXKEXINDIKRMJKJ-FERBBOLQSA-M
XLogP1.43
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.61
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2S)-6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one iodide?
The IUPAC name of (2S)-6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one iodide (CID 66547462) is (2S)-6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one iodide.
What is the SMILES notation for (2S)-6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one iodide?
The canonical SMILES for (2S)-6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one iodide is Cc1ccc(-c2nnc(CSc3n[nH]c(-c4cn5c6c(c(N7CC[N+](C)(C)CC7)c(F)cc6c4=O)OC[C@@H]5C)n3)o2)cc1.[I-].
What is the InChIKey of (2S)-6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one iodide?
The InChIKey is XKEXINDIKRMJKJ-FERBBOLQSA-M. The full InChI is InChI=1S/C30H32FN8O3S.HI/c1-17-5-7-19(8-6-17)29-35-33-23(42-29)16-43-30-32-28(34-36-30)21-14-38-18(2)15-41-27-24(38)20(26(21)40)13-22(31)25(27)37-9-11-39(3,4)12-10-37;/h5-8,13-14,18H,9-12,15-16H2,1-4H3,(H,32,34,36);1H/q+1;/p-1/t18-;/m0./s1.
What are the key properties of (2S)-6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one iodide?
(2S)-6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one iodide has a molecular weight of 730.61 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one iodide is sourced from PubChem (CID 66547462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).