3-[4-[(3S,5R)-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]propan-1-ol

C23H26FN5O — CID 159759614

IUPAC3-[4-[(3S,5R)-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]propan-1-ol
SMILESC[C@@H]1CN(c2ccc3nc(CCCO)c4cc5cc(F)ccc5n4c3n2)C[C@H](C)N1
InChIInChI=1S/C23H26FN5O/c1-14-12-28(13-15(2)25-14)22-8-6-19-23(27-22)29-20-7-5-17(24)10-16(20)11-21(29)18(26-19)4-3-9-30/h5-8,10-11,14-15,25,30H,3-4,9,12-13H2,1-2H3/t14-,15+
InChIKeyJBBOLNGKDSTLPI-GASCZTMLSA-N
MW407.49 g/mol
LogP3.29
Rot. Bonds4

About 3-[4-[(3S,5R)-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]propan-1-ol

3-[4-[(3S,5R)-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]propan-1-ol (PubChem CID 159759614) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-[4-[(3S,5R)-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]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(3S,5R)-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]propan-1-ol
PubChem CID159759614
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name3-[4-[(3S,5R)-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]propan-1-ol
SMILESC[C@@H]1CN(c2ccc3nc(CCCO)c4cc5cc(F)ccc5n4c3n2)C[C@H](C)N1
InChIInChI=1S/C23H26FN5O/c1-14-12-28(13-15(2)25-14)22-8-6-19-23(27-22)29-20-7-5-17(24)10-16(20)11-21(29)18(26-19)4-3-9-30/h5-8,10-11,14-15,25,30H,3-4,9,12-13H2,1-2H3/t14-,15+
InChIKeyJBBOLNGKDSTLPI-GASCZTMLSA-N
XLogP3.29
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(3S,5R)-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]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S,5R)-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]propan-1-ol?
The IUPAC name of 3-[4-[(3S,5R)-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]propan-1-ol (CID 159759614) is 3-[4-[(3S,5R)-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]propan-1-ol.
What is the SMILES notation for 3-[4-[(3S,5R)-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]propan-1-ol?
The canonical SMILES for 3-[4-[(3S,5R)-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]propan-1-ol is C[C@@H]1CN(c2ccc3nc(CCCO)c4cc5cc(F)ccc5n4c3n2)C[C@H](C)N1.
What is the InChIKey of 3-[4-[(3S,5R)-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]propan-1-ol?
The InChIKey is JBBOLNGKDSTLPI-GASCZTMLSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-14-12-28(13-15(2)25-14)22-8-6-19-23(27-22)29-20-7-5-17(24)10-16(20)11-21(29)18(26-19)4-3-9-30/h5-8,10-11,14-15,25,30H,3-4,9,12-13H2,1-2H3/t14-,15+.
What are the key properties of 3-[4-[(3S,5R)-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]propan-1-ol?
3-[4-[(3S,5R)-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]propan-1-ol has a molecular weight of 407.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S,5R)-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]propan-1-ol is sourced from PubChem (CID 159759614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).