1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine

C24H28FNO — CID 59799501

IUPAC1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine
SMILESCC1CCN(C[C@H]2C[C@@H]3c4ccccc4Cc4ccc(F)cc4[C@H]3O2)CC1
InChIInChI=1S/C24H28FNO/c1-16-8-10-26(11-9-16)15-20-14-23-21-5-3-2-4-17(21)12-18-6-7-19(25)13-22(18)24(23)27-20/h2-7,13,16,20,23-24H,8-12,14-15H2,1H3/t20-,23-,24-/m1/s1
InChIKeySVZOTTBUSYABGN-AGILITTLSA-N
MW365.49 g/mol
LogP5.08
Rot. Bonds2

About 1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine

1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine (PubChem CID 59799501) has the molecular formula C24H28FNO and a molecular weight of 365.49 g/mol. Its IUPAC name is 1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine
PubChem CID59799501
Molecular FormulaC24H28FNO
Molecular Weight365.49 g/mol
Exact Mass365.22
IUPAC Name1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine
SMILESCC1CCN(C[C@H]2C[C@@H]3c4ccccc4Cc4ccc(F)cc4[C@H]3O2)CC1
InChIInChI=1S/C24H28FNO/c1-16-8-10-26(11-9-16)15-20-14-23-21-5-3-2-4-17(21)12-18-6-7-19(25)13-22(18)24(23)27-20/h2-7,13,16,20,23-24H,8-12,14-15H2,1H3/t20-,23-,24-/m1/s1
InChIKeySVZOTTBUSYABGN-AGILITTLSA-N
XLogP5.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine?
The IUPAC name of 1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine (CID 59799501) is 1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine.
What is the SMILES notation for 1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine?
The canonical SMILES for 1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine is CC1CCN(C[C@H]2C[C@@H]3c4ccccc4Cc4ccc(F)cc4[C@H]3O2)CC1.
What is the InChIKey of 1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine?
The InChIKey is SVZOTTBUSYABGN-AGILITTLSA-N. The full InChI is InChI=1S/C24H28FNO/c1-16-8-10-26(11-9-16)15-20-14-23-21-5-3-2-4-17(21)12-18-6-7-19(25)13-22(18)24(23)27-20/h2-7,13,16,20,23-24H,8-12,14-15H2,1H3/t20-,23-,24-/m1/s1.
What are the key properties of 1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine?
1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine has a molecular weight of 365.49 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine is sourced from PubChem (CID 59799501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).