(1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C22H23FN4O3 — CID 133130302

About (1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 133130302) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is (1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

• Compound Name: (1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
• PubChem CID: 133130302
• Molecular Formula: C22H23FN4O3
• Molecular Weight: 410.45 g/mol
• Exact Mass: 410.18
• IUPAC Name: (1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
• SMILES: CN(Cc1cnn(C)c1)C(=O)C1C2C(=O)N(Cc3ccc(F)cc3)C[C@]23C=C[C@H]1O3
• InChI: InChI=1S/C22H23FN4O3/c1-25(10-15-9-24-26(2)11-15)20(28)18-17-7-8-22(30-17)13-27(21(29)19(18)22)12-14-3-5-16(23)6-4-14/h3-9,11,17-19H,10,12-13H2,1-2H3/t17-,18?,19?,22-/m1/s1
• InChIKey: BISNPYJVKGWVTE-AITKFJGESA-N
• XLogP: 1.50
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.45
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 133130302) is (1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for (1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CN(Cc1cnn(C)c1)C(=O)C1C2C(=O)N(Cc3ccc(F)cc3)C[C@]23C=C[C@H]1O3.

What is the InChIKey of (1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is BISNPYJVKGWVTE-AITKFJGESA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-25(10-15-9-24-26(2)11-15)20(28)18-17-7-8-22(30-17)13-27(21(29)19(18)22)12-14-3-5-16(23)6-4-14/h3-9,11,17-19H,10,12-13H2,1-2H3/t17-,18?,19?,22-/m1/s1.

What are the key properties of (1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

(1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 133130302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).