4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridine

C23H29FN2O3 — CID 146286131

IUPAC4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridine
SMILESCOc1cc(C[C@H]2CCCN(C(C)c3cc4c(cc3F)OCCO4)C2)cc(C)n1
InChIInChI=1S/C23H29FN2O3/c1-15-9-18(11-23(25-15)27-3)10-17-5-4-6-26(14-17)16(2)19-12-21-22(13-20(19)24)29-8-7-28-21/h9,11-13,16-17H,4-8,10,14H2,1-3H3/t16?,17-/m1/s1
InChIKeyYREMGJMEJAVFFT-ZYMOGRSISA-N
MW400.49 g/mol
LogP4.32
Rot. Bonds5

About 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridine

4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridine (PubChem CID 146286131) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridine.

Molecular Properties

Compound Name4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridine
PubChem CID146286131
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridine
SMILESCOc1cc(C[C@H]2CCCN(C(C)c3cc4c(cc3F)OCCO4)C2)cc(C)n1
InChIInChI=1S/C23H29FN2O3/c1-15-9-18(11-23(25-15)27-3)10-17-5-4-6-26(14-17)16(2)19-12-21-22(13-20(19)24)29-8-7-28-21/h9,11-13,16-17H,4-8,10,14H2,1-3H3/t16?,17-/m1/s1
InChIKeyYREMGJMEJAVFFT-ZYMOGRSISA-N
XLogP4.32
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridine?
The IUPAC name of 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridine (CID 146286131) is 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridine.
What is the SMILES notation for 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridine?
The canonical SMILES for 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridine is COc1cc(C[C@H]2CCCN(C(C)c3cc4c(cc3F)OCCO4)C2)cc(C)n1.
What is the InChIKey of 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridine?
The InChIKey is YREMGJMEJAVFFT-ZYMOGRSISA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-15-9-18(11-23(25-15)27-3)10-17-5-4-6-26(14-17)16(2)19-12-21-22(13-20(19)24)29-8-7-28-21/h9,11-13,16-17H,4-8,10,14H2,1-3H3/t16?,17-/m1/s1.
What are the key properties of 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridine?
4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridine has a molecular weight of 400.49 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridine is sourced from PubChem (CID 146286131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).