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

C24H26FN5O — CID 159759615

IUPAC4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene
SMILESC[C@@H]1CN(c2ccc3nc(CC4COC4)c4cc5cc(F)ccc5n4c3n2)C[C@H](C)N1
InChIInChI=1S/C24H26FN5O/c1-14-10-29(11-15(2)26-14)23-6-4-19-24(28-23)30-21-5-3-18(25)8-17(21)9-22(30)20(27-19)7-16-12-31-13-16/h3-6,8-9,14-16,26H,7,10-13H2,1-2H3/t14-,15+
InChIKeySPSSLRKCROBTNJ-GASCZTMLSA-N
MW419.50 g/mol
LogP3.55
Rot. Bonds3

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

4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene (PubChem CID 159759615) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene.

Molecular Properties

Compound Name4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene
PubChem CID159759615
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene
SMILESC[C@@H]1CN(c2ccc3nc(CC4COC4)c4cc5cc(F)ccc5n4c3n2)C[C@H](C)N1
InChIInChI=1S/C24H26FN5O/c1-14-10-29(11-15(2)26-14)23-6-4-19-24(28-23)30-21-5-3-18(25)8-17(21)9-22(30)20(27-19)7-16-12-31-13-16/h3-6,8-9,14-16,26H,7,10-13H2,1-2H3/t14-,15+
InChIKeySPSSLRKCROBTNJ-GASCZTMLSA-N
XLogP3.55
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene?
The IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene (CID 159759615) is 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene.
What is the SMILES notation for 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene?
The canonical SMILES for 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene is C[C@@H]1CN(c2ccc3nc(CC4COC4)c4cc5cc(F)ccc5n4c3n2)C[C@H](C)N1.
What is the InChIKey of 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene?
The InChIKey is SPSSLRKCROBTNJ-GASCZTMLSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-14-10-29(11-15(2)26-14)23-6-4-19-24(28-23)30-21-5-3-18(25)8-17(21)9-22(30)20(27-19)7-16-12-31-13-16/h3-6,8-9,14-16,26H,7,10-13H2,1-2H3/t14-,15+.
What are the key properties of 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene?
4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene has a molecular weight of 419.50 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14-fluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene is sourced from PubChem (CID 159759615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).