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

C25H28F2N6O — CID 139357322

IUPAC4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-[(3-methyloxetan-3-yl)methyl]-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(NCC4(C)COC4)c4cc5cc(F)c(F)cc5n4c3n2)C[C@H](C)N1
InChIInChI=1S/C25H28F2N6O/c1-14-9-32(10-15(2)29-14)22-5-4-19-24(31-22)33-20-8-18(27)17(26)6-16(20)7-21(33)23(30-19)28-11-25(3)12-34-13-25/h4-8,14-15,29H,9-13H2,1-3H3,(H,28,30)/t14-,15+
InChIKeyAAIDFNLUSKLMQL-GASCZTMLSA-N
MW466.54 g/mol
LogP3.95
Rot. Bonds4

About 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-[(3-methyloxetan-3-yl)methyl]-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-[(3-methyloxetan-3-yl)methyl]-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 139357322) has the molecular formula C25H28F2N6O and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-[(3-methyloxetan-3-yl)methyl]-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-[(3-methyloxetan-3-yl)methyl]-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 CID139357322
Molecular FormulaC25H28F2N6O
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-[(3-methyloxetan-3-yl)methyl]-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(NCC4(C)COC4)c4cc5cc(F)c(F)cc5n4c3n2)C[C@H](C)N1
InChIInChI=1S/C25H28F2N6O/c1-14-9-32(10-15(2)29-14)22-5-4-19-24(31-22)33-20-8-18(27)17(26)6-16(20)7-21(33)23(30-19)28-11-25(3)12-34-13-25/h4-8,14-15,29H,9-13H2,1-3H3,(H,28,30)/t14-,15+
InChIKeyAAIDFNLUSKLMQL-GASCZTMLSA-N
XLogP3.95
TPSA66.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-[(3-methyloxetan-3-yl)methyl]-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-[(3-methyloxetan-3-yl)methyl]-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-[(3-methyloxetan-3-yl)methyl]-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 139357322) is 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-[(3-methyloxetan-3-yl)methyl]-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-[(3-methyloxetan-3-yl)methyl]-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-[(3-methyloxetan-3-yl)methyl]-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(NCC4(C)COC4)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-[(3-methyloxetan-3-yl)methyl]-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 AAIDFNLUSKLMQL-GASCZTMLSA-N. The full InChI is InChI=1S/C25H28F2N6O/c1-14-9-32(10-15(2)29-14)22-5-4-19-24(31-22)33-20-8-18(27)17(26)6-16(20)7-21(33)23(30-19)28-11-25(3)12-34-13-25/h4-8,14-15,29H,9-13H2,1-3H3,(H,28,30)/t14-,15+.
What are the key properties of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-[(3-methyloxetan-3-yl)methyl]-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-[(3-methyloxetan-3-yl)methyl]-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 466.54 g/mol, XLogP of 3.95, 4 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-[(3-methyloxetan-3-yl)methyl]-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 139357322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).