7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one

C22H25FN3O2P — CID 142362190

About 7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one

7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one (PubChem CID 142362190) has the molecular formula C22H25FN3O2P and a molecular weight of 413.43 g/mol. Its IUPAC name is 7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one.

Molecular Properties

• Compound Name: 7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
• PubChem CID: 142362190
• Molecular Formula: C22H25FN3O2P
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.17
• IUPAC Name: 7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
• SMILES: COc1ccc(C2=CC(=O)N3C=C(N4C[C@H]5CN(C)C[C@H]5C4)C=CC3P2)cc1F
• InChI: InChI=1S/C22H25FN3O2P/c1-24-9-15-11-25(12-16(15)10-24)17-4-6-22-26(13-17)21(27)8-20(29-22)14-3-5-19(28-2)18(23)7-14/h3-8,13,15-16,22,29H,9-12H2,1-2H3/t15-,16+,22?
• InChIKey: NVCJQAJOEWTMGR-XVQYUUQNSA-N
• XLogP: 2.93
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?

The IUPAC name of 7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one (CID 142362190) is 7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one.

What is the SMILES notation for 7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?

The canonical SMILES for 7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one is COc1ccc(C2=CC(=O)N3C=C(N4C[C@H]5CN(C)C[C@H]5C4)C=CC3P2)cc1F.

What is the InChIKey of 7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?

The InChIKey is NVCJQAJOEWTMGR-XVQYUUQNSA-N. The full InChI is InChI=1S/C22H25FN3O2P/c1-24-9-15-11-25(12-16(15)10-24)17-4-6-22-26(13-17)21(27)8-20(29-22)14-3-5-19(28-2)18(23)7-14/h3-8,13,15-16,22,29H,9-12H2,1-2H3/t15-,16+,22?.

What are the key properties of 7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?

7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one has a molecular weight of 413.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one is sourced from PubChem (CID 142362190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).