1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide

C29H35FN4O3 — CID 144840060

IUPAC1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide
SMILESFc1cc(CCCN2CCCC2)cc2c1OCCO2.NC(=O)C1CCN(c2ccc3ccccc3n2)C1
InChIInChI=1S/C15H20FNO2.C14H15N3O/c16-13-10-12(4-3-7-17-5-1-2-6-17)11-14-15(13)19-9-8-18-14;15-14(18)11-7-8-17(9-11)13-6-5-10-3-1-2-4-12(10)16-13/h10-11H,1-9H2;1-6,11H,7-9H2,(H2,15,18)
InChIKeyRJVZROJBYRAACY-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.17
Rot. Bonds6

About 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide

1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide (PubChem CID 144840060) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide
PubChem CID144840060
Molecular FormulaC29H35FN4O3
Molecular Weight506.62 g/mol
Exact Mass506.27
IUPAC Name1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide
SMILESFc1cc(CCCN2CCCC2)cc2c1OCCO2.NC(=O)C1CCN(c2ccc3ccccc3n2)C1
InChIInChI=1S/C15H20FNO2.C14H15N3O/c16-13-10-12(4-3-7-17-5-1-2-6-17)11-14-15(13)19-9-8-18-14;15-14(18)11-7-8-17(9-11)13-6-5-10-3-1-2-4-12(10)16-13/h10-11H,1-9H2;1-6,11H,7-9H2,(H2,15,18)
InChIKeyRJVZROJBYRAACY-UHFFFAOYSA-N
XLogP4.17
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide (CID 144840060) is 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide is Fc1cc(CCCN2CCCC2)cc2c1OCCO2.NC(=O)C1CCN(c2ccc3ccccc3n2)C1.
What is the InChIKey of 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide?
The InChIKey is RJVZROJBYRAACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2.C14H15N3O/c16-13-10-12(4-3-7-17-5-1-2-6-17)11-14-15(13)19-9-8-18-14;15-14(18)11-7-8-17(9-11)13-6-5-10-3-1-2-4-12(10)16-13/h10-11H,1-9H2;1-6,11H,7-9H2,(H2,15,18).
What are the key properties of 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide?
1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide has a molecular weight of 506.62 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 144840060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).