15-fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene

C20H21FN4 — CID 118274487

IUPAC15-fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
SMILESCN1C=C2C(=C(C3CCNCC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C20H21FN4/c1-25-10-16(12-4-6-22-7-5-12)20-17(11-25)15-9-14(21)8-13-2-3-18(19(13)15)23-24-20/h2-3,8-9,11-12,22,24H,4-7,10H2,1H3
InChIKeyBNUUOXXZFVTFTG-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.70
Rot. Bonds1

About 15-fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene

15-fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene (PubChem CID 118274487) has the molecular formula C20H21FN4 and a molecular weight of 336.41 g/mol. Its IUPAC name is 15-fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene.

Molecular Properties

Compound Name15-fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
PubChem CID118274487
Molecular FormulaC20H21FN4
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name15-fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
SMILESCN1C=C2C(=C(C3CCNCC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C20H21FN4/c1-25-10-16(12-4-6-22-7-5-12)20-17(11-25)15-9-14(21)8-13-2-3-18(19(13)15)23-24-20/h2-3,8-9,11-12,22,24H,4-7,10H2,1H3
InChIKeyBNUUOXXZFVTFTG-UHFFFAOYSA-N
XLogP2.70
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 15-fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
The IUPAC name of 15-fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene (CID 118274487) is 15-fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene.
What is the SMILES notation for 15-fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
The canonical SMILES for 15-fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene is CN1C=C2C(=C(C3CCNCC3)C1)NN=C1C=Cc3cc(F)cc2c31.
What is the InChIKey of 15-fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
The InChIKey is BNUUOXXZFVTFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4/c1-25-10-16(12-4-6-22-7-5-12)20-17(11-25)15-9-14(21)8-13-2-3-18(19(13)15)23-24-20/h2-3,8-9,11-12,22,24H,4-7,10H2,1H3.
What are the key properties of 15-fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
15-fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene has a molecular weight of 336.41 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene is sourced from PubChem (CID 118274487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).