N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxyphenyl]acetamide

C22H26FNO5 — CID 126509492

IUPACN-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxyphenyl]acetamide
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(NC(C)=O)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C22H26FNO5/c1-5-6-15-11-22(21(10-19(15)26)28-12-29-22)13(2)7-16-8-18(24-14(3)25)20(27-4)9-17(16)23/h5,8-10,13,15H,1,6-7,11-12H2,2-4H3,(H,24,25)/t13-,15-,22+/m0/s1
InChIKeyHRGSMOAKTREXQC-LIEFOEBCSA-N
MW403.45 g/mol
LogP3.76
Rot. Bonds7

About N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxyphenyl]acetamide

N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxyphenyl]acetamide (PubChem CID 126509492) has the molecular formula C22H26FNO5 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxyphenyl]acetamide
PubChem CID126509492
Molecular FormulaC22H26FNO5
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC NameN-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxyphenyl]acetamide
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(NC(C)=O)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C22H26FNO5/c1-5-6-15-11-22(21(10-19(15)26)28-12-29-22)13(2)7-16-8-18(24-14(3)25)20(27-4)9-17(16)23/h5,8-10,13,15H,1,6-7,11-12H2,2-4H3,(H,24,25)/t13-,15-,22+/m0/s1
InChIKeyHRGSMOAKTREXQC-LIEFOEBCSA-N
XLogP3.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxyphenyl]acetamide?
The IUPAC name of N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxyphenyl]acetamide (CID 126509492) is N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxyphenyl]acetamide.
What is the SMILES notation for N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxyphenyl]acetamide?
The canonical SMILES for N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxyphenyl]acetamide is C=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(NC(C)=O)c(OC)cc3F)OCOC2=CC1=O.
What is the InChIKey of N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxyphenyl]acetamide?
The InChIKey is HRGSMOAKTREXQC-LIEFOEBCSA-N. The full InChI is InChI=1S/C22H26FNO5/c1-5-6-15-11-22(21(10-19(15)26)28-12-29-22)13(2)7-16-8-18(24-14(3)25)20(27-4)9-17(16)23/h5,8-10,13,15H,1,6-7,11-12H2,2-4H3,(H,24,25)/t13-,15-,22+/m0/s1.
What are the key properties of N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxyphenyl]acetamide?
N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxyphenyl]acetamide has a molecular weight of 403.45 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxyphenyl]acetamide is sourced from PubChem (CID 126509492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).