N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide

C20H20N2O5 — CID 98118099

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H20N2O5/c23-16(21-8-13-10-26-14-3-1-2-4-15(14)27-13)9-22-19(24)17-11-5-6-12(7-11)18(17)20(22)25/h1-6,11-13,17-18H,7-10H2,(H,21,23)/t11-,12-,13-,17-,18+/m0/s1
InChIKeyHLMZWNBZCZZZRY-HHDFAXHISA-N
MW368.39 g/mol
LogP0.75
Rot. Bonds4

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (PubChem CID 98118099) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
PubChem CID98118099
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H20N2O5/c23-16(21-8-13-10-26-14-3-1-2-4-15(14)27-13)9-22-19(24)17-11-5-6-12(7-11)18(17)20(22)25/h1-6,11-13,17-18H,7-10H2,(H,21,23)/t11-,12-,13-,17-,18+/m0/s1
InChIKeyHLMZWNBZCZZZRY-HHDFAXHISA-N
XLogP0.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 3969432
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 9379896
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7560909
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 5185790
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 6938717
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2450411
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7560395
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7531419

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (CID 98118099) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The InChIKey is HLMZWNBZCZZZRY-HHDFAXHISA-N. The full InChI is InChI=1S/C20H20N2O5/c23-16(21-8-13-10-26-14-3-1-2-4-15(14)27-13)9-22-19(24)17-11-5-6-12(7-11)18(17)20(22)25/h1-6,11-13,17-18H,7-10H2,(H,21,23)/t11-,12-,13-,17-,18+/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide has a molecular weight of 368.39 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is sourced from PubChem (CID 98118099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).