N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide

C23H35FN2O4 — CID 58369370

IUPACN-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H](CN1CCC(F)C1)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H35FN2O4/c1-2-3-4-5-6-7-22(27)25-19(16-26-11-10-18(24)15-26)23(28)17-8-9-20-21(14-17)30-13-12-29-20/h8-9,14,18-19,23,28H,2-7,10-13,15-16H2,1H3,(H,25,27)/t18?,19-,23?/m1/s1
InChIKeyDUHNJGXLZRYDQY-FVRICEFQSA-N
MW422.54 g/mol
LogP3.38
Rot. Bonds11

About N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide

N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide (PubChem CID 58369370) has the molecular formula C23H35FN2O4 and a molecular weight of 422.54 g/mol. Its IUPAC name is N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide.

Molecular Properties

Compound NameN-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide
PubChem CID58369370
Molecular FormulaC23H35FN2O4
Molecular Weight422.54 g/mol
Exact Mass422.26
IUPAC NameN-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H](CN1CCC(F)C1)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H35FN2O4/c1-2-3-4-5-6-7-22(27)25-19(16-26-11-10-18(24)15-26)23(28)17-8-9-20-21(14-17)30-13-12-29-20/h8-9,14,18-19,23,28H,2-7,10-13,15-16H2,1H3,(H,25,27)/t18?,19-,23?/m1/s1
InChIKeyDUHNJGXLZRYDQY-FVRICEFQSA-N
XLogP3.38
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]octanamide;molecular hydrogen
CID 160964534
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane
CID 160876925
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide
CID 58336072
N-[(1S,2R)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide
CID 148936737
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen
CID 157168753
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide
CID 59530691
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]octanamide
CID 71140785
CID 59530892
CID 59530892
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluoropiperidin-1-yl)-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide
CID 59530662
N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide
CID 70280539
(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylbut-3-en-1-ol;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]hexadecanamide
CID 91468091

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide?
The IUPAC name of N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide (CID 58369370) is N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide.
What is the SMILES notation for N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide?
The canonical SMILES for N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide is CCCCCCCC(=O)N[C@H](CN1CCC(F)C1)C(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide?
The InChIKey is DUHNJGXLZRYDQY-FVRICEFQSA-N. The full InChI is InChI=1S/C23H35FN2O4/c1-2-3-4-5-6-7-22(27)25-19(16-26-11-10-18(24)15-26)23(28)17-8-9-20-21(14-17)30-13-12-29-20/h8-9,14,18-19,23,28H,2-7,10-13,15-16H2,1H3,(H,25,27)/t18?,19-,23?/m1/s1.
What are the key properties of N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide?
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide has a molecular weight of 422.54 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide is sourced from PubChem (CID 58369370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).