2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-9-yl]amino]ethanol

C22H25FN6O — CID 166788475

IUPAC2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-9-yl]amino]ethanol
SMILESC[C@@H]1CN(c2ccc3nc(NCCO)c4cc5cc(F)ccc5n4c3n2)C[C@H](C)N1
InChIInChI=1S/C22H25FN6O/c1-13-11-28(12-14(2)25-13)20-6-4-17-22(27-20)29-18-5-3-16(23)9-15(18)10-19(29)21(26-17)24-7-8-30/h3-6,9-10,13-14,25,30H,7-8,11-12H2,1-2H3,(H,24,26)/t13-,14+
InChIKeyTZDWNQZLHVSSNQ-OKILXGFUSA-N
MW408.48 g/mol
LogP2.77
Rot. Bonds4

About 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-9-yl]amino]ethanol

2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-9-yl]amino]ethanol (PubChem CID 166788475) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-9-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-9-yl]amino]ethanol
PubChem CID166788475
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-9-yl]amino]ethanol
SMILESC[C@@H]1CN(c2ccc3nc(NCCO)c4cc5cc(F)ccc5n4c3n2)C[C@H](C)N1
InChIInChI=1S/C22H25FN6O/c1-13-11-28(12-14(2)25-13)20-6-4-17-22(27-20)29-18-5-3-16(23)9-15(18)10-19(29)21(26-17)24-7-8-30/h3-6,9-10,13-14,25,30H,7-8,11-12H2,1-2H3,(H,24,26)/t13-,14+
InChIKeyTZDWNQZLHVSSNQ-OKILXGFUSA-N
XLogP2.77
TPSA77.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-9-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-9-yl]amino]ethanol?
The IUPAC name of 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-9-yl]amino]ethanol (CID 166788475) is 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-9-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-9-yl]amino]ethanol?
The canonical SMILES for 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-9-yl]amino]ethanol is C[C@@H]1CN(c2ccc3nc(NCCO)c4cc5cc(F)ccc5n4c3n2)C[C@H](C)N1.
What is the InChIKey of 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-9-yl]amino]ethanol?
The InChIKey is TZDWNQZLHVSSNQ-OKILXGFUSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-13-11-28(12-14(2)25-13)20-6-4-17-22(27-20)29-18-5-3-16(23)9-15(18)10-19(29)21(26-17)24-7-8-30/h3-6,9-10,13-14,25,30H,7-8,11-12H2,1-2H3,(H,24,26)/t13-,14+.
What are the key properties of 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-9-yl]amino]ethanol?
2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-9-yl]amino]ethanol has a molecular weight of 408.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-9-yl]amino]ethanol is sourced from PubChem (CID 166788475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).