2-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole;2-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole

C46H50F2N8O2 — CID 118386349

IUPAC2-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole;2-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole
SMILESC[C@@H]1CN(CCc2nc3ccc(-c4c[nH]c5cc(F)ccc45)cc3o2)C[C@@H](C)N1.C[C@@H]1CN(CCc2nc3ccc(-c4c[nH]c5cc(F)ccc45)cc3o2)[C@@H](C)CN1
InChIInChI=1S/2C23H25FN4O/c1-14-13-28(15(2)11-25-14)8-7-23-27-20-6-3-16(9-22(20)29-23)19-12-26-21-10-17(24)4-5-18(19)21;1-14-12-28(13-15(2)26-14)8-7-23-27-20-6-3-16(9-22(20)29-23)19-11-25-21-10-17(24)4-5-18(19)21/h3-6,9-10,12,14-15,25-26H,7-8,11,13H2,1-2H3;3-6,9-11,14-15,25-26H,7-8,12-13H2,1-2H3/t14-,15+;14-,15-/m11/s1
InChIKeyUHPDMIYOKNQJGC-ATGSPPIASA-N
MW784.96 g/mol
LogP8.68
Rot. Bonds8

About 2-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole;2-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole

2-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole;2-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole (PubChem CID 118386349) has the molecular formula C46H50F2N8O2 and a molecular weight of 784.96 g/mol. Its IUPAC name is 2-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole;2-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole;2-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole
PubChem CID118386349
Molecular FormulaC46H50F2N8O2
Molecular Weight784.96 g/mol
Exact Mass784.40
IUPAC Name2-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole;2-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole
SMILESC[C@@H]1CN(CCc2nc3ccc(-c4c[nH]c5cc(F)ccc45)cc3o2)C[C@@H](C)N1.C[C@@H]1CN(CCc2nc3ccc(-c4c[nH]c5cc(F)ccc45)cc3o2)[C@@H](C)CN1
InChIInChI=1S/2C23H25FN4O/c1-14-13-28(15(2)11-25-14)8-7-23-27-20-6-3-16(9-22(20)29-23)19-12-26-21-10-17(24)4-5-18(19)21;1-14-12-28(13-15(2)26-14)8-7-23-27-20-6-3-16(9-22(20)29-23)19-11-25-21-10-17(24)4-5-18(19)21/h3-6,9-10,12,14-15,25-26H,7-8,11,13H2,1-2H3;3-6,9-11,14-15,25-26H,7-8,12-13H2,1-2H3/t14-,15+;14-,15-/m11/s1
InChIKeyUHPDMIYOKNQJGC-ATGSPPIASA-N
XLogP8.68
TPSA114.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.96
LogP ≤ 58.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole;2-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole;2-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole?
The IUPAC name of 2-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole;2-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole (CID 118386349) is 2-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole;2-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole;2-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole?
The canonical SMILES for 2-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole;2-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole is C[C@@H]1CN(CCc2nc3ccc(-c4c[nH]c5cc(F)ccc45)cc3o2)C[C@@H](C)N1.C[C@@H]1CN(CCc2nc3ccc(-c4c[nH]c5cc(F)ccc45)cc3o2)[C@@H](C)CN1.
What is the InChIKey of 2-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole;2-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole?
The InChIKey is UHPDMIYOKNQJGC-ATGSPPIASA-N. The full InChI is InChI=1S/2C23H25FN4O/c1-14-13-28(15(2)11-25-14)8-7-23-27-20-6-3-16(9-22(20)29-23)19-12-26-21-10-17(24)4-5-18(19)21;1-14-12-28(13-15(2)26-14)8-7-23-27-20-6-3-16(9-22(20)29-23)19-11-25-21-10-17(24)4-5-18(19)21/h3-6,9-10,12,14-15,25-26H,7-8,11,13H2,1-2H3;3-6,9-11,14-15,25-26H,7-8,12-13H2,1-2H3/t14-,15+;14-,15-/m11/s1.
What are the key properties of 2-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole;2-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole?
2-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole;2-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole has a molecular weight of 784.96 g/mol, XLogP of 8.68, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole;2-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 118386349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).