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

C22H19N3O4 — CID 98423033

IUPAC2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-phenoxy-3-pyridinyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccnc1Oc1ccccc1
InChIInChI=1S/C22H19N3O4/c26-17(12-25-21(27)18-13-8-9-14(11-13)19(18)22(25)28)24-16-7-4-10-23-20(16)29-15-5-2-1-3-6-15/h1-10,13-14,18-19H,11-12H2,(H,24,26)/t13-,14-,18-,19-/m0/s1
InChIKeyOEBNDCLHEIACML-LSOMNZGLSA-N
MW389.41 g/mol
LogP2.62
Rot. Bonds5

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

2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-phenoxy-3-pyridinyl)acetamide (PubChem CID 98423033) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-phenoxy-3-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-phenoxy-3-pyridinyl)acetamide
PubChem CID98423033
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-phenoxy-3-pyridinyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccnc1Oc1ccccc1
InChIInChI=1S/C22H19N3O4/c26-17(12-25-21(27)18-13-8-9-14(11-13)19(18)22(25)28)24-16-7-4-10-23-20(16)29-15-5-2-1-3-6-15/h1-10,13-14,18-19H,11-12H2,(H,24,26)/t13-,14-,18-,19-/m0/s1
InChIKeyOEBNDCLHEIACML-LSOMNZGLSA-N
XLogP2.62
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-phenoxy-3-pyridinyl)acetamide?
The IUPAC name of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-phenoxy-3-pyridinyl)acetamide (CID 98423033) is 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-phenoxy-3-pyridinyl)acetamide.
What is the SMILES notation for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-phenoxy-3-pyridinyl)acetamide?
The canonical SMILES for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-phenoxy-3-pyridinyl)acetamide is O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccnc1Oc1ccccc1.
What is the InChIKey of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-phenoxy-3-pyridinyl)acetamide?
The InChIKey is OEBNDCLHEIACML-LSOMNZGLSA-N. The full InChI is InChI=1S/C22H19N3O4/c26-17(12-25-21(27)18-13-8-9-14(11-13)19(18)22(25)28)24-16-7-4-10-23-20(16)29-15-5-2-1-3-6-15/h1-10,13-14,18-19H,11-12H2,(H,24,26)/t13-,14-,18-,19-/m0/s1.
What are the key properties of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-phenoxy-3-pyridinyl)acetamide?
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-phenoxy-3-pyridinyl)acetamide has a molecular weight of 389.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-phenoxy-3-pyridinyl)acetamide is sourced from PubChem (CID 98423033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).