4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14-fluoro-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(17),13,15-octaen-9-amine

C25H29FN6O — CID 139357309

IUPAC4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14-fluoro-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(17),13,15-octaen-9-amine
SMILESC[C@@H]1CN(c2ccc3nc(NCC4(C)COC4)c4cc5cc(F)ccc5n4c3n2)C[C@H](C)N1
InChIInChI=1S/C25H29FN6O/c1-15-10-31(11-16(2)28-15)22-7-5-19-24(30-22)32-20-6-4-18(26)8-17(20)9-21(32)23(29-19)27-12-25(3)13-33-14-25/h4-9,15-16,28H,10-14H2,1-3H3,(H,27,29)/t15-,16+
InChIKeyQIUABEZRNKOWRO-IYBDPMFKSA-N
MW448.55 g/mol
LogP3.81
Rot. Bonds4

About 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14-fluoro-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(17),13,15-octaen-9-amine

4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14-fluoro-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(17),13,15-octaen-9-amine (PubChem CID 139357309) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14-fluoro-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(17),13,15-octaen-9-amine.

Molecular Properties

Compound Name4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14-fluoro-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(17),13,15-octaen-9-amine
PubChem CID139357309
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Name4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14-fluoro-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(17),13,15-octaen-9-amine
SMILESC[C@@H]1CN(c2ccc3nc(NCC4(C)COC4)c4cc5cc(F)ccc5n4c3n2)C[C@H](C)N1
InChIInChI=1S/C25H29FN6O/c1-15-10-31(11-16(2)28-15)22-7-5-19-24(30-22)32-20-6-4-18(26)8-17(20)9-21(32)23(29-19)27-12-25(3)13-33-14-25/h4-9,15-16,28H,10-14H2,1-3H3,(H,27,29)/t15-,16+
InChIKeyQIUABEZRNKOWRO-IYBDPMFKSA-N
XLogP3.81
TPSA66.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14-fluoro-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(17),13,15-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-fluoro-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(17),13,15-octaen-9-amine?
The IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14-fluoro-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(17),13,15-octaen-9-amine (CID 139357309) is 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14-fluoro-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(17),13,15-octaen-9-amine.
What is the SMILES notation for 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14-fluoro-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(17),13,15-octaen-9-amine?
The canonical SMILES for 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14-fluoro-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(17),13,15-octaen-9-amine is C[C@@H]1CN(c2ccc3nc(NCC4(C)COC4)c4cc5cc(F)ccc5n4c3n2)C[C@H](C)N1.
What is the InChIKey of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14-fluoro-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(17),13,15-octaen-9-amine?
The InChIKey is QIUABEZRNKOWRO-IYBDPMFKSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-15-10-31(11-16(2)28-15)22-7-5-19-24(30-22)32-20-6-4-18(26)8-17(20)9-21(32)23(29-19)27-12-25(3)13-33-14-25/h4-9,15-16,28H,10-14H2,1-3H3,(H,27,29)/t15-,16+.
What are the key properties of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14-fluoro-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(17),13,15-octaen-9-amine?
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14-fluoro-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(17),13,15-octaen-9-amine has a molecular weight of 448.55 g/mol, XLogP of 3.81, 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-fluoro-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(17),13,15-octaen-9-amine is sourced from PubChem (CID 139357309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).