2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone

C22H22ClF2N3O3 — CID 167526754

About 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone

2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone (PubChem CID 167526754) has the molecular formula C22H22ClF2N3O3 and a molecular weight of 449.89 g/mol. Its IUPAC name is 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone
• PubChem CID: 167526754
• Molecular Formula: C22H22ClF2N3O3
• Molecular Weight: 449.89 g/mol
• Exact Mass: 449.13
• IUPAC Name: 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone
• SMILES: C[C@H]1COc2nc(C(=O)N3CC[C@H](F)C3)c(Cc3ccc(F)cc3)cc2N1C(=O)CCl
• InChI: InChI=1S/C22H22ClF2N3O3/c1-13-12-31-21-18(28(13)19(29)10-23)9-15(8-14-2-4-16(24)5-3-14)20(26-21)22(30)27-7-6-17(25)11-27/h2-5,9,13,17H,6-8,10-12H2,1H3/t13-,17-/m0/s1
• InChIKey: BVKKCCLFLUXYHP-GUYCJALGSA-N
• XLogP: 3.35
• TPSA: 62.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.89
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone?

The IUPAC name of 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone (CID 167526754) is 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone.

What is the SMILES notation for 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone?

The canonical SMILES for 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone is C[C@H]1COc2nc(C(=O)N3CC[C@H](F)C3)c(Cc3ccc(F)cc3)cc2N1C(=O)CCl.

What is the InChIKey of 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone?

The InChIKey is BVKKCCLFLUXYHP-GUYCJALGSA-N. The full InChI is InChI=1S/C22H22ClF2N3O3/c1-13-12-31-21-18(28(13)19(29)10-23)9-15(8-14-2-4-16(24)5-3-14)20(26-21)22(30)27-7-6-17(25)11-27/h2-5,9,13,17H,6-8,10-12H2,1H3/t13-,17-/m0/s1.

What are the key properties of 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone?

2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone has a molecular weight of 449.89 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone is sourced from PubChem (CID 167526754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).