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

C22H27FN2O3 — CID 163887763

IUPAC4-[[(3S)-1-[(1S)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine
SMILESCOc1cc(C[C@H]2CCN([C@@H](C)c3cc4c(cc3F)OCCO4)C2)cc(C)n1
InChIInChI=1S/C22H27FN2O3/c1-14-8-17(10-22(24-14)26-3)9-16-4-5-25(13-16)15(2)18-11-20-21(12-19(18)23)28-7-6-27-20/h8,10-12,15-16H,4-7,9,13H2,1-3H3/t15-,16+/m0/s1
InChIKeyPYWYDAHPPHVVII-JKSUJKDBSA-N
MW386.47 g/mol
LogP3.93
Rot. Bonds5

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

4-[[(3S)-1-[(1S)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine (PubChem CID 163887763) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-[[(3S)-1-[(1S)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine.

Molecular Properties

Compound Name4-[[(3S)-1-[(1S)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine
PubChem CID163887763
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name4-[[(3S)-1-[(1S)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine
SMILESCOc1cc(C[C@H]2CCN([C@@H](C)c3cc4c(cc3F)OCCO4)C2)cc(C)n1
InChIInChI=1S/C22H27FN2O3/c1-14-8-17(10-22(24-14)26-3)9-16-4-5-25(13-16)15(2)18-11-20-21(12-19(18)23)28-7-6-27-20/h8,10-12,15-16H,4-7,9,13H2,1-3H3/t15-,16+/m0/s1
InChIKeyPYWYDAHPPHVVII-JKSUJKDBSA-N
XLogP3.93
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[(3S)-1-[(1S)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-[(1S)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine?
The IUPAC name of 4-[[(3S)-1-[(1S)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine (CID 163887763) is 4-[[(3S)-1-[(1S)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine.
What is the SMILES notation for 4-[[(3S)-1-[(1S)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine?
The canonical SMILES for 4-[[(3S)-1-[(1S)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine is COc1cc(C[C@H]2CCN([C@@H](C)c3cc4c(cc3F)OCCO4)C2)cc(C)n1.
What is the InChIKey of 4-[[(3S)-1-[(1S)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine?
The InChIKey is PYWYDAHPPHVVII-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-14-8-17(10-22(24-14)26-3)9-16-4-5-25(13-16)15(2)18-11-20-21(12-19(18)23)28-7-6-27-20/h8,10-12,15-16H,4-7,9,13H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of 4-[[(3S)-1-[(1S)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine?
4-[[(3S)-1-[(1S)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine has a molecular weight of 386.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-[(1S)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine is sourced from PubChem (CID 163887763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).