7-fluoro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C15H19FN2O4 — CID 59134948

IUPAC7-fluoro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NC[C@@H]1CCNC[C@H]1O)c1cc(F)cc2c1OCCO2
InChIInChI=1S/C15H19FN2O4/c16-10-5-11(14-13(6-10)21-3-4-22-14)15(20)18-7-9-1-2-17-8-12(9)19/h5-6,9,12,17,19H,1-4,7-8H2,(H,18,20)/t9-,12+/m0/s1
InChIKeyJLBYESTYHHUEOG-JOYOIKCWSA-N
MW310.33 g/mol
LogP0.30
Rot. Bonds3

About 7-fluoro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

7-fluoro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 59134948) has the molecular formula C15H19FN2O4 and a molecular weight of 310.33 g/mol. Its IUPAC name is 7-fluoro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID59134948
Molecular FormulaC15H19FN2O4
Molecular Weight310.33 g/mol
Exact Mass310.13
IUPAC Name7-fluoro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NC[C@@H]1CCNC[C@H]1O)c1cc(F)cc2c1OCCO2
InChIInChI=1S/C15H19FN2O4/c16-10-5-11(14-13(6-10)21-3-4-22-14)15(20)18-7-9-1-2-17-8-12(9)19/h5-6,9,12,17,19H,1-4,7-8H2,(H,18,20)/t9-,12+/m0/s1
InChIKeyJLBYESTYHHUEOG-JOYOIKCWSA-N
XLogP0.30
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of 7-fluoro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 59134948) is 7-fluoro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for 7-fluoro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for 7-fluoro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NC[C@@H]1CCNC[C@H]1O)c1cc(F)cc2c1OCCO2.
What is the InChIKey of 7-fluoro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is JLBYESTYHHUEOG-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H19FN2O4/c16-10-5-11(14-13(6-10)21-3-4-22-14)15(20)18-7-9-1-2-17-8-12(9)19/h5-6,9,12,17,19H,1-4,7-8H2,(H,18,20)/t9-,12+/m0/s1.
What are the key properties of 7-fluoro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
7-fluoro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 310.33 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 59134948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).