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

C16H16N2O4 — CID 7272858

IUPAC2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)NCc1ccco1
InChIInChI=1S/C16H16N2O4/c19-12(17-7-11-2-1-5-22-11)8-18-15(20)13-9-3-4-10(6-9)14(13)16(18)21/h1-5,9-10,13-14H,6-8H2,(H,17,19)/t9-,10+,13-,14+
InChIKeyPYRCTAGCSFARAJ-IOQCUFBNSA-N
MW300.31 g/mol
LogP0.70
Rot. Bonds4

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

2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 7272858) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID7272858
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)NCc1ccco1
InChIInChI=1S/C16H16N2O4/c19-12(17-7-11-2-1-5-22-11)8-18-15(20)13-9-3-4-10(6-9)14(13)16(18)21/h1-5,9-10,13-14H,6-8H2,(H,17,19)/t9-,10+,13-,14+
InChIKeyPYRCTAGCSFARAJ-IOQCUFBNSA-N
XLogP0.70
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 124536568
2-(2,5-dioxopyrrolidin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 17034773
(1S,2S,6R,7S)-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575713
N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98367184
N-(furan-2-ylmethyl)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 112779007
2-(3,4-dihydroxypyrrolidin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 106672810
(1R,2S,6R,7R)-4-[[[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl-(furan-2-ylmethyl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125027432
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 98182224
N-(furan-2-ylmethyl)-2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 17033509
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CID 51148631
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CID 102562408
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(3-methyl-2-pyridinyl)methyl]acetamide
CID 98144418

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)acetamide (CID 7272858) is 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)acetamide is O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)NCc1ccco1.
What is the InChIKey of 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is PYRCTAGCSFARAJ-IOQCUFBNSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-12(17-7-11-2-1-5-22-11)8-18-15(20)13-9-3-4-10(6-9)14(13)16(18)21/h1-5,9-10,13-14H,6-8H2,(H,17,19)/t9-,10+,13-,14+.
What are the key properties of 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)acetamide?
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 300.31 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 7272858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).