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

C23H24F2N6O — CID 139357289

IUPAC4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-(oxetan-3-yl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-amine
SMILESC[C@@H]1CN(c2ccc3nc(NC4COC4)c4cc5cc(F)c(F)cc5n4c3n2)C[C@H](C)N1
InChIInChI=1S/C23H24F2N6O/c1-12-8-30(9-13(2)26-12)21-4-3-18-23(29-21)31-19-7-17(25)16(24)5-14(19)6-20(31)22(28-18)27-15-10-32-11-15/h3-7,12-13,15,26H,8-11H2,1-2H3,(H,27,28)/t12-,13+
InChIKeyUWAOJRZJYGEOLT-BETUJISGSA-N
MW438.48 g/mol
LogP3.31
Rot. Bonds3

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

4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-(oxetan-3-yl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-amine (PubChem CID 139357289) has the molecular formula C23H24F2N6O and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-(oxetan-3-yl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-amine.

Molecular Properties

Compound Name4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-(oxetan-3-yl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-amine
PubChem CID139357289
Molecular FormulaC23H24F2N6O
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Name4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-(oxetan-3-yl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-amine
SMILESC[C@@H]1CN(c2ccc3nc(NC4COC4)c4cc5cc(F)c(F)cc5n4c3n2)C[C@H](C)N1
InChIInChI=1S/C23H24F2N6O/c1-12-8-30(9-13(2)26-12)21-4-3-18-23(29-21)31-19-7-17(25)16(24)5-14(19)6-20(31)22(28-18)27-15-10-32-11-15/h3-7,12-13,15,26H,8-11H2,1-2H3,(H,27,28)/t12-,13+
InChIKeyUWAOJRZJYGEOLT-BETUJISGSA-N
XLogP3.31
TPSA66.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-(oxetan-3-yl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-(oxetan-3-yl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-amine?
The IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-(oxetan-3-yl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-amine (CID 139357289) is 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-(oxetan-3-yl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-amine.
What is the SMILES notation for 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-(oxetan-3-yl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-amine?
The canonical SMILES for 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-(oxetan-3-yl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-amine is C[C@@H]1CN(c2ccc3nc(NC4COC4)c4cc5cc(F)c(F)cc5n4c3n2)C[C@H](C)N1.
What is the InChIKey of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-(oxetan-3-yl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-amine?
The InChIKey is UWAOJRZJYGEOLT-BETUJISGSA-N. The full InChI is InChI=1S/C23H24F2N6O/c1-12-8-30(9-13(2)26-12)21-4-3-18-23(29-21)31-19-7-17(25)16(24)5-14(19)6-20(31)22(28-18)27-15-10-32-11-15/h3-7,12-13,15,26H,8-11H2,1-2H3,(H,27,28)/t12-,13+.
What are the key properties of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-(oxetan-3-yl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-amine?
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-(oxetan-3-yl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-amine has a molecular weight of 438.48 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-(oxetan-3-yl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-amine is sourced from PubChem (CID 139357289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).