[1-(3,5-dimethoxyphenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl)methanone

C31H31FN4O6S — CID 118615597

About [1-(3,5-dimethoxyphenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl)methanone

[1-(3,5-dimethoxyphenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 118615597) has the molecular formula C31H31FN4O6S and a molecular weight of 606.68 g/mol. Its IUPAC name is [1-(3,5-dimethoxyphenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

• Compound Name: [1-(3,5-dimethoxyphenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl)methanone
• PubChem CID: 118615597
• Molecular Formula: C31H31FN4O6S
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.19
• IUPAC Name: [1-(3,5-dimethoxyphenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl)methanone
• SMILES: COc1cc(OC)cc(-n2nc(C(=O)N3CCS(=O)CC3(C)C)c3c2-c2cc(-c4cccnc4F)c(OC)cc2OC3)c1
• InChI: InChI=1S/C31H31FN4O6S/c1-31(2)17-43(38)10-9-35(31)30(37)27-24-16-42-26-15-25(41-5)22(21-7-6-8-33-29(21)32)14-23(26)28(24)36(34-27)18-11-19(39-3)13-20(12-18)40-4/h6-8,11-15H,9-10,16-17H2,1-5H3
• InChIKey: FUBUJEIZWSYNAQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 105.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethoxyphenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl)methanone?

The IUPAC name of [1-(3,5-dimethoxyphenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl)methanone (CID 118615597) is [1-(3,5-dimethoxyphenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl)methanone.

What is the SMILES notation for [1-(3,5-dimethoxyphenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl)methanone?

The canonical SMILES for [1-(3,5-dimethoxyphenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl)methanone is COc1cc(OC)cc(-n2nc(C(=O)N3CCS(=O)CC3(C)C)c3c2-c2cc(-c4cccnc4F)c(OC)cc2OC3)c1.

What is the InChIKey of [1-(3,5-dimethoxyphenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl)methanone?

The InChIKey is FUBUJEIZWSYNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O6S/c1-31(2)17-43(38)10-9-35(31)30(37)27-24-16-42-26-15-25(41-5)22(21-7-6-8-33-29(21)32)14-23(26)28(24)36(34-27)18-11-19(39-3)13-20(12-18)40-4/h6-8,11-15H,9-10,16-17H2,1-5H3.

What are the key properties of [1-(3,5-dimethoxyphenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl)methanone?

[1-(3,5-dimethoxyphenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 606.68 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3,5-dimethoxyphenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 118615597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).