2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]amino]ethanol

C22H24F2N6O — CID 139357285

IUPAC2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]amino]ethanol
SMILESC[C@@H]1CN(c2ccc3nc(NCCO)c4cc5cc(F)c(F)cc5n4c3n2)C[C@H](C)N1
InChIInChI=1S/C22H24F2N6O/c1-12-10-29(11-13(2)26-12)20-4-3-17-22(28-20)30-18-9-16(24)15(23)7-14(18)8-19(30)21(27-17)25-5-6-31/h3-4,7-9,12-13,26,31H,5-6,10-11H2,1-2H3,(H,25,27)/t12-,13+
InChIKeyAPRMQJLHLHVLBF-BETUJISGSA-N
MW426.47 g/mol
LogP2.90
Rot. Bonds4

About 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]amino]ethanol

2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]amino]ethanol (PubChem CID 139357285) has the molecular formula C22H24F2N6O and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]amino]ethanol
PubChem CID139357285
Molecular FormulaC22H24F2N6O
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]amino]ethanol
SMILESC[C@@H]1CN(c2ccc3nc(NCCO)c4cc5cc(F)c(F)cc5n4c3n2)C[C@H](C)N1
InChIInChI=1S/C22H24F2N6O/c1-12-10-29(11-13(2)26-12)20-4-3-17-22(28-20)30-18-9-16(24)15(23)7-14(18)8-19(30)21(27-17)25-5-6-31/h3-4,7-9,12-13,26,31H,5-6,10-11H2,1-2H3,(H,25,27)/t12-,13+
InChIKeyAPRMQJLHLHVLBF-BETUJISGSA-N
XLogP2.90
TPSA77.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-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]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]amino]ethanol?
The IUPAC name of 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]amino]ethanol (CID 139357285) is 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]amino]ethanol?
The canonical SMILES for 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]amino]ethanol is C[C@@H]1CN(c2ccc3nc(NCCO)c4cc5cc(F)c(F)cc5n4c3n2)C[C@H](C)N1.
What is the InChIKey of 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]amino]ethanol?
The InChIKey is APRMQJLHLHVLBF-BETUJISGSA-N. The full InChI is InChI=1S/C22H24F2N6O/c1-12-10-29(11-13(2)26-12)20-4-3-17-22(28-20)30-18-9-16(24)15(23)7-14(18)8-19(30)21(27-17)25-5-6-31/h3-4,7-9,12-13,26,31H,5-6,10-11H2,1-2H3,(H,25,27)/t12-,13+.
What are the key properties of 2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]amino]ethanol?
2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]amino]ethanol has a molecular weight of 426.47 g/mol, XLogP of 2.90, 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]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]amino]ethanol is sourced from PubChem (CID 139357285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).