2-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazine

C21H26FN3O2 — CID 146283723

IUPAC2-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazine
SMILESCc1cnc(C[C@H]2CCN([C@H](C)c3cc4c(cc3F)OCCO4)C2)c(C)n1
InChIInChI=1S/C21H26FN3O2/c1-13-11-23-19(14(2)24-13)8-16-4-5-25(12-16)15(3)17-9-20-21(10-18(17)22)27-7-6-26-20/h9-11,15-16H,4-8,12H2,1-3H3/t15-,16-/m1/s1
InChIKeyVABOMSZCCBHDOE-HZPDHXFCSA-N
MW371.46 g/mol
LogP3.63
Rot. Bonds4

About 2-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazine

2-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazine (PubChem CID 146283723) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazine.

Molecular Properties

Compound Name2-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazine
PubChem CID146283723
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name2-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazine
SMILESCc1cnc(C[C@H]2CCN([C@H](C)c3cc4c(cc3F)OCCO4)C2)c(C)n1
InChIInChI=1S/C21H26FN3O2/c1-13-11-23-19(14(2)24-13)8-16-4-5-25(12-16)15(3)17-9-20-21(10-18(17)22)27-7-6-26-20/h9-11,15-16H,4-8,12H2,1-3H3/t15-,16-/m1/s1
InChIKeyVABOMSZCCBHDOE-HZPDHXFCSA-N
XLogP3.63
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazine with MolForge

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Related Compounds

4-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2,6-dimethylpyridine
CID 146283801
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
4-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine
CID 146283795
6-[(1R)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 162464302
6-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]-7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 162464297
5-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole
CID 146284868
5-[1-[3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole
CID 146285023
6-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxy]pyrrolidin-1-yl]ethyl]-7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 162464304
7-[(1S)-1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 153376531
6-[1-[(3R)-3-(2,6-dimethyl-4-pyridinyl)piperidin-1-yl]ethyl]-7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146286128
5-fluoro-6-[(1R)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-2,3-dihydrofuro[2,3-b]pyridine
CID 146283789
6-[1-[(3R,4S)-4-[(2,6-dimethyl-4-pyridinyl)methyl]-3-methylpiperidin-1-yl]ethyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 166727421

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazine?
The IUPAC name of 2-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazine (CID 146283723) is 2-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazine.
What is the SMILES notation for 2-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazine?
The canonical SMILES for 2-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazine is Cc1cnc(C[C@H]2CCN([C@H](C)c3cc4c(cc3F)OCCO4)C2)c(C)n1.
What is the InChIKey of 2-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazine?
The InChIKey is VABOMSZCCBHDOE-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-13-11-23-19(14(2)24-13)8-16-4-5-25(12-16)15(3)17-9-20-21(10-18(17)22)27-7-6-26-20/h9-11,15-16H,4-8,12H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of 2-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazine?
2-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazine has a molecular weight of 371.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazine is sourced from PubChem (CID 146283723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).