(1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H20FN3O3 — CID 98473537

About (1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98473537) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 98473537
• Molecular Formula: C20H20FN3O3
• Molecular Weight: 369.40 g/mol
• Exact Mass: 369.15
• IUPAC Name: (1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: Cc1nccn1-c1ccc(CNC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1F
• InChI: InChI=1S/C20H20FN3O3/c1-11-22-6-7-24(11)16-5-2-12(8-15(16)21)10-23-19(25)17-13-3-4-14(9-13)18(17)20(26)27/h2-8,13-14,17-18H,9-10H2,1H3,(H,23,25)(H,26,27)/t13-,14-,17-,18-/m0/s1
• InChIKey: COYLLHMLRBTBSN-USJZOSNVSA-N
• XLogP: 2.46
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.40
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of (1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98473537) is (1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for (1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for (1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1nccn1-c1ccc(CNC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1F.

What is the InChIKey of (1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is COYLLHMLRBTBSN-USJZOSNVSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-11-22-6-7-24(11)16-5-2-12(8-15(16)21)10-23-19(25)17-13-3-4-14(9-13)18(17)20(26)27/h2-8,13-14,17-18H,9-10H2,1H3,(H,23,25)(H,26,27)/t13-,14-,17-,18-/m0/s1.

What are the key properties of (1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

(1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 369.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98473537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).