(1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C22H21N3O5 — CID 176527466

IUPAC(1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCC(=O)Nc1ccc(N2C[C@@]34C=CC(O3)C(C(=O)NCc3ccco3)C4C2=O)cc1
InChIInChI=1S/C22H21N3O5/c1-13(26)24-14-4-6-15(7-5-14)25-12-22-9-8-17(30-22)18(19(22)21(25)28)20(27)23-11-16-3-2-10-29-16/h2-10,17-19H,11-12H2,1H3,(H,23,27)(H,24,26)/t17?,18?,19?,22-/m1/s1
InChIKeyNFHGWUKHLZOREH-NYCJEKGVSA-N
MW407.43 g/mol
LogP1.84
Rot. Bonds5

About (1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 176527466) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID176527466
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCC(=O)Nc1ccc(N2C[C@@]34C=CC(O3)C(C(=O)NCc3ccco3)C4C2=O)cc1
InChIInChI=1S/C22H21N3O5/c1-13(26)24-14-4-6-15(7-5-14)25-12-22-9-8-17(30-22)18(19(22)21(25)28)20(27)23-11-16-3-2-10-29-16/h2-10,17-19H,11-12H2,1H3,(H,23,27)(H,24,26)/t17?,18?,19?,22-/m1/s1
InChIKeyNFHGWUKHLZOREH-NYCJEKGVSA-N
XLogP1.84
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41009508
(1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504200
(1S,5S,6R,7S)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 22525087
(1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99885307
(1S,5R,6R,7R)-N-(furan-2-ylmethyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98714183
(1S,5S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70680850
(1S,5R,6S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41025406
(1S,5R,6R,7S)-3-(4-acetamidophenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99980873
N-(furan-2-ylmethyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 3243023
[2-(furan-2-ylmethylamino)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 1445555
(1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98655817
(1S,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176525362

Frequently Asked Questions

What is the IUPAC name of (1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 176527466) is (1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CC(=O)Nc1ccc(N2C[C@@]34C=CC(O3)C(C(=O)NCc3ccco3)C4C2=O)cc1.
What is the InChIKey of (1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is NFHGWUKHLZOREH-NYCJEKGVSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-13(26)24-14-4-6-15(7-5-14)25-12-22-9-8-17(30-22)18(19(22)21(25)28)20(27)23-11-16-3-2-10-29-16/h2-10,17-19H,11-12H2,1H3,(H,23,27)(H,24,26)/t17?,18?,19?,22-/m1/s1.
What are the key properties of (1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 176527466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).