3-amino-4-(2-fluorocyclohepta-1,3,6-trien-1-yl)-1-[(2S)-2-(4-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one;formic acid

C25H28FN3O4 — CID 143151429

About 3-amino-4-(2-fluorocyclohepta-1,3,6-trien-1-yl)-1-[(2S)-2-(4-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one;formic acid

3-amino-4-(2-fluorocyclohepta-1,3,6-trien-1-yl)-1-[(2S)-2-(4-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one;formic acid (PubChem CID 143151429) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-amino-4-(2-fluorocyclohepta-1,3,6-trien-1-yl)-1-[(2S)-2-(4-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one;formic acid.

Molecular Properties

• Compound Name: 3-amino-4-(2-fluorocyclohepta-1,3,6-trien-1-yl)-1-[(2S)-2-(4-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one;formic acid
• PubChem CID: 143151429
• Molecular Formula: C25H28FN3O4
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.21
• IUPAC Name: 3-amino-4-(2-fluorocyclohepta-1,3,6-trien-1-yl)-1-[(2S)-2-(4-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one;formic acid
• SMILES: NC(CC(=O)N1CCC[C@H]1c1nc(-c2ccccc2)co1)CC1=C(F)C=CCC=C1.O=CO
• InChI: InChI=1S/C24H26FN3O2.CH2O2/c25-20-11-6-2-5-10-18(20)14-19(26)15-23(29)28-13-7-12-22(28)24-27-21(16-30-24)17-8-3-1-4-9-17;2-1-3/h1,3-6,8-11,16,19,22H,2,7,12-15,26H2;1H,(H,2,3)/t19?,22-;/m0./s1
• InChIKey: JOQZPXDMKIPMRW-AWGHRKLTSA-N
• XLogP: 4.55
• TPSA: 109.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-fluorocyclohepta-1,3,6-trien-1-yl)-1-[(2S)-2-(4-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one;formic acid?

The IUPAC name of 3-amino-4-(2-fluorocyclohepta-1,3,6-trien-1-yl)-1-[(2S)-2-(4-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one;formic acid (CID 143151429) is 3-amino-4-(2-fluorocyclohepta-1,3,6-trien-1-yl)-1-[(2S)-2-(4-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one;formic acid.

What is the SMILES notation for 3-amino-4-(2-fluorocyclohepta-1,3,6-trien-1-yl)-1-[(2S)-2-(4-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one;formic acid?

The canonical SMILES for 3-amino-4-(2-fluorocyclohepta-1,3,6-trien-1-yl)-1-[(2S)-2-(4-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one;formic acid is NC(CC(=O)N1CCC[C@H]1c1nc(-c2ccccc2)co1)CC1=C(F)C=CCC=C1.O=CO.

What is the InChIKey of 3-amino-4-(2-fluorocyclohepta-1,3,6-trien-1-yl)-1-[(2S)-2-(4-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one;formic acid?

The InChIKey is JOQZPXDMKIPMRW-AWGHRKLTSA-N. The full InChI is InChI=1S/C24H26FN3O2.CH2O2/c25-20-11-6-2-5-10-18(20)14-19(26)15-23(29)28-13-7-12-22(28)24-27-21(16-30-24)17-8-3-1-4-9-17;2-1-3/h1,3-6,8-11,16,19,22H,2,7,12-15,26H2;1H,(H,2,3)/t19?,22-;/m0./s1.

What are the key properties of 3-amino-4-(2-fluorocyclohepta-1,3,6-trien-1-yl)-1-[(2S)-2-(4-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one;formic acid?

3-amino-4-(2-fluorocyclohepta-1,3,6-trien-1-yl)-1-[(2S)-2-(4-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one;formic acid has a molecular weight of 453.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-(2-fluorocyclohepta-1,3,6-trien-1-yl)-1-[(2S)-2-(4-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one;formic acid is sourced from PubChem (CID 143151429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).