1-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]-4-methylpiperidine

C25H30FN — CID 59799474

IUPAC1-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]-4-methylpiperidine
SMILESCC1CCN(CC2CC3c4ccccc4Cc4ccc(F)cc4C3C2)CC1
InChIInChI=1S/C25H30FN/c1-17-8-10-27(11-9-17)16-18-12-24-22-5-3-2-4-19(22)14-20-6-7-21(26)15-23(20)25(24)13-18/h2-7,15,17-18,24-25H,8-14,16H2,1H3
InChIKeyMBYGYNALTFCNQD-UHFFFAOYSA-N
MW363.52 g/mol
LogP5.74
Rot. Bonds2

About 1-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]-4-methylpiperidine

1-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]-4-methylpiperidine (PubChem CID 59799474) has the molecular formula C25H30FN and a molecular weight of 363.52 g/mol. Its IUPAC name is 1-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]-4-methylpiperidine
PubChem CID59799474
Molecular FormulaC25H30FN
Molecular Weight363.52 g/mol
Exact Mass363.24
IUPAC Name1-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]-4-methylpiperidine
SMILESCC1CCN(CC2CC3c4ccccc4Cc4ccc(F)cc4C3C2)CC1
InChIInChI=1S/C25H30FN/c1-17-8-10-27(11-9-17)16-18-12-24-22-5-3-2-4-19(22)14-20-6-7-21(26)15-23(20)25(24)13-18/h2-7,15,17-18,24-25H,8-14,16H2,1H3
InChIKeyMBYGYNALTFCNQD-UHFFFAOYSA-N
XLogP5.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]-4-methylpiperidine?
The IUPAC name of 1-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]-4-methylpiperidine (CID 59799474) is 1-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]-4-methylpiperidine.
What is the SMILES notation for 1-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]-4-methylpiperidine?
The canonical SMILES for 1-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]-4-methylpiperidine is CC1CCN(CC2CC3c4ccccc4Cc4ccc(F)cc4C3C2)CC1.
What is the InChIKey of 1-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]-4-methylpiperidine?
The InChIKey is MBYGYNALTFCNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN/c1-17-8-10-27(11-9-17)16-18-12-24-22-5-3-2-4-19(22)14-20-6-7-21(26)15-23(20)25(24)13-18/h2-7,15,17-18,24-25H,8-14,16H2,1H3.
What are the key properties of 1-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]-4-methylpiperidine?
1-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]-4-methylpiperidine has a molecular weight of 363.52 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]-4-methylpiperidine is sourced from PubChem (CID 59799474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).