N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide

C22H24FN3O4 — CID 172673705

IUPACN-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N[C@H]1C[C@H]2CN(c3ccncc3F)C[C@H]2C[C@@H]1O
InChIInChI=1S/C22H24FN3O4/c23-16-9-24-4-3-18(16)26-10-14-7-17(19(27)8-15(14)11-26)25-22(28)6-13-1-2-20-21(5-13)30-12-29-20/h1-5,9,14-15,17,19,27H,6-8,10-12H2,(H,25,28)/t14-,15+,17-,19-/m0/s1
InChIKeyALYMLNRFUZRKLX-HIRMHNASSA-N
MW413.45 g/mol
LogP1.88
Rot. Bonds4

About N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide

N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 172673705) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide
PubChem CID172673705
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC NameN-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N[C@H]1C[C@H]2CN(c3ccncc3F)C[C@H]2C[C@@H]1O
InChIInChI=1S/C22H24FN3O4/c23-16-9-24-4-3-18(16)26-10-14-7-17(19(27)8-15(14)11-26)25-22(28)6-13-1-2-20-21(5-13)30-12-29-20/h1-5,9,14-15,17,19,27H,6-8,10-12H2,(H,25,28)/t14-,15+,17-,19-/m0/s1
InChIKeyALYMLNRFUZRKLX-HIRMHNASSA-N
XLogP1.88
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide with MolForge

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Related Compounds

N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide
CID 175645110
2-(1,3-benzodioxol-5-yl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]acetamide
CID 128986317
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide
CID 166614034
2-(1,3-benzodioxol-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
CID 70722564
2-(1,3-benzodioxol-5-yl)-N-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]acetamide
CID 133266993
2-(1,3-benzodioxol-5-yl)-N-[1-(3-hydroxycyclobutyl)-2-pyridin-4-ylethyl]acetamide
CID 91761671
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 172658881
2-(1,3-benzodioxol-5-yl)-N-[(2R)-1-pyridin-3-ylpropan-2-yl]acetamide
CID 99926874
3-(1,3-benzodioxol-5-yl)-N-(1-pyrazin-2-ylpiperidin-3-yl)propanamide
CID 77087086
N-[(3R,4S)-1-(3-fluoro-4-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]-2-(methanesulfonamido)acetamide
CID 72871373

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide (CID 172673705) is N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide is O=C(Cc1ccc2c(c1)OCO2)N[C@H]1C[C@H]2CN(c3ccncc3F)C[C@H]2C[C@@H]1O.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is ALYMLNRFUZRKLX-HIRMHNASSA-N. The full InChI is InChI=1S/C22H24FN3O4/c23-16-9-24-4-3-18(16)26-10-14-7-17(19(27)8-15(14)11-26)25-22(28)6-13-1-2-20-21(5-13)30-12-29-20/h1-5,9,14-15,17,19,27H,6-8,10-12H2,(H,25,28)/t14-,15+,17-,19-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide?
N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 413.45 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 172673705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).