3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C28H31FN2O2S — CID 14995563

IUPAC3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(CC2CCc3ccc(F)cc3C2)CC1
InChIInChI=1S/C28H31FN2O2S/c29-25-10-9-22-8-7-21(18-24(22)19-25)17-20-11-13-30(14-12-20)15-16-31-26-5-1-3-23-4-2-6-27(28(23)26)34(31,32)33/h1-6,9-10,19-21H,7-8,11-18H2
InChIKeyNZFGPCFBTZYDRR-UHFFFAOYSA-N
MW478.63 g/mol
LogP5.39
Rot. Bonds5

About 3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 14995563) has the molecular formula C28H31FN2O2S and a molecular weight of 478.63 g/mol. Its IUPAC name is 3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID14995563
Molecular FormulaC28H31FN2O2S
Molecular Weight478.63 g/mol
Exact Mass478.21
IUPAC Name3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(CC2CCc3ccc(F)cc3C2)CC1
InChIInChI=1S/C28H31FN2O2S/c29-25-10-9-22-8-7-21(18-24(22)19-25)17-20-11-13-30(14-12-20)15-16-31-26-5-1-3-23-4-2-6-27(28(23)26)34(31,32)33/h1-6,9-10,19-21H,7-8,11-18H2
InChIKeyNZFGPCFBTZYDRR-UHFFFAOYSA-N
XLogP5.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 14995563) is 3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(CC2CCc3ccc(F)cc3C2)CC1.
What is the InChIKey of 3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is NZFGPCFBTZYDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2S/c29-25-10-9-22-8-7-21(18-24(22)19-25)17-20-11-13-30(14-12-20)15-16-31-26-5-1-3-23-4-2-6-27(28(23)26)34(31,32)33/h1-6,9-10,19-21H,7-8,11-18H2.
What are the key properties of 3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 478.63 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 14995563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).