1-[4-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methylphenyl]prop-2-en-1-one

C21H22FN3O3 — CID 154994682

About 1-[4-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methylphenyl]prop-2-en-1-one

1-[4-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methylphenyl]prop-2-en-1-one (PubChem CID 154994682) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-[4-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methylphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methylphenyl]prop-2-en-1-one
• PubChem CID: 154994682
• Molecular Formula: C21H22FN3O3
• Molecular Weight: 383.42 g/mol
• Exact Mass: 383.16
• IUPAC Name: 1-[4-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methylphenyl]prop-2-en-1-one
• SMILES: C=CC(=O)c1ccc(N2COc3cc(C(=O)N4CCC(C)(F)C4)[nH]c32)cc1C
• InChI: InChI=1S/C21H22FN3O3/c1-4-17(26)15-6-5-14(9-13(15)2)25-12-28-18-10-16(23-19(18)25)20(27)24-8-7-21(3,22)11-24/h4-6,9-10,23H,1,7-8,11-12H2,2-3H3
• InChIKey: NMNXEEFKPFOYKY-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.42
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methylphenyl]prop-2-en-1-one?

The IUPAC name of 1-[4-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methylphenyl]prop-2-en-1-one (CID 154994682) is 1-[4-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methylphenyl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methylphenyl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methylphenyl]prop-2-en-1-one is C=CC(=O)c1ccc(N2COc3cc(C(=O)N4CCC(C)(F)C4)[nH]c32)cc1C.

What is the InChIKey of 1-[4-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methylphenyl]prop-2-en-1-one?

The InChIKey is NMNXEEFKPFOYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-4-17(26)15-6-5-14(9-13(15)2)25-12-28-18-10-16(23-19(18)25)20(27)24-8-7-21(3,22)11-24/h4-6,9-10,23H,1,7-8,11-12H2,2-3H3.

What are the key properties of 1-[4-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methylphenyl]prop-2-en-1-one?

1-[4-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methylphenyl]prop-2-en-1-one has a molecular weight of 383.42 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 154994682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).