5-fluoro-9-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene

C21H24FN3 — CID 14459742

IUPAC5-fluoro-9-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene
SMILESCN1CCC(C2Nc3cc(F)ccc3N3CCc4cccc2c43)CC1
InChIInChI=1S/C21H24FN3/c1-24-10-7-14(8-11-24)20-17-4-2-3-15-9-12-25(21(15)17)19-6-5-16(22)13-18(19)23-20/h2-6,13-14,20,23H,7-12H2,1H3
InChIKeyLSCYLRMPGBYEDH-UHFFFAOYSA-N
MW337.44 g/mol
LogP4.33
Rot. Bonds1

About 5-fluoro-9-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene

5-fluoro-9-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene (PubChem CID 14459742) has the molecular formula C21H24FN3 and a molecular weight of 337.44 g/mol. Its IUPAC name is 5-fluoro-9-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene.

Molecular Properties

Compound Name5-fluoro-9-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene
PubChem CID14459742
Molecular FormulaC21H24FN3
Molecular Weight337.44 g/mol
Exact Mass337.20
IUPAC Name5-fluoro-9-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene
SMILESCN1CCC(C2Nc3cc(F)ccc3N3CCc4cccc2c43)CC1
InChIInChI=1S/C21H24FN3/c1-24-10-7-14(8-11-24)20-17-4-2-3-15-9-12-25(21(15)17)19-6-5-16(22)13-18(19)23-20/h2-6,13-14,20,23H,7-12H2,1H3
InChIKeyLSCYLRMPGBYEDH-UHFFFAOYSA-N
XLogP4.33
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-fluoro-9-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-9-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene?
The IUPAC name of 5-fluoro-9-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene (CID 14459742) is 5-fluoro-9-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene.
What is the SMILES notation for 5-fluoro-9-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene?
The canonical SMILES for 5-fluoro-9-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene is CN1CCC(C2Nc3cc(F)ccc3N3CCc4cccc2c43)CC1.
What is the InChIKey of 5-fluoro-9-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene?
The InChIKey is LSCYLRMPGBYEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3/c1-24-10-7-14(8-11-24)20-17-4-2-3-15-9-12-25(21(15)17)19-6-5-16(22)13-18(19)23-20/h2-6,13-14,20,23H,7-12H2,1H3.
What are the key properties of 5-fluoro-9-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene?
5-fluoro-9-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene has a molecular weight of 337.44 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-9-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene is sourced from PubChem (CID 14459742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).