[1-(3,5-dichlorophenyl)-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

C29H25Cl2FN4O4S — CID 118615585

About [1-(3,5-dichlorophenyl)-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-dichlorophenyl)-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 118615585) has the molecular formula C29H25Cl2FN4O4S and a molecular weight of 615.51 g/mol. Its IUPAC name is [1-(3,5-dichlorophenyl)-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-dichlorophenyl)-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: 118615585
• Molecular Formula: C29H25Cl2FN4O4S
• Molecular Weight: 615.51 g/mol
• Exact Mass: 614.10
• IUPAC Name: [1-(3,5-dichlorophenyl)-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: COc1cc2c(cc1-c1cccnc1F)-c1c(c(C(=O)N3CCS(=O)CC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
• InChI: InChI=1S/C29H25Cl2FN4O4S/c1-29(2)15-41(38)8-7-35(29)28(37)25-22-14-40-24-13-23(39-3)20(19-5-4-6-33-27(19)32)12-21(24)26(22)36(34-25)18-10-16(30)9-17(31)11-18/h4-6,9-13H,7-8,14-15H2,1-3H3
• InChIKey: HZPOZZKESDSCON-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.51
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-dichlorophenyl)-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-dichlorophenyl)-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 118615585) is [1-(3,5-dichlorophenyl)-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-dichlorophenyl)-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-dichlorophenyl)-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 COc1cc2c(cc1-c1cccnc1F)-c1c(c(C(=O)N3CCS(=O)CC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.

What is the InChIKey of [1-(3,5-dichlorophenyl)-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 HZPOZZKESDSCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2FN4O4S/c1-29(2)15-41(38)8-7-35(29)28(37)25-22-14-40-24-13-23(39-3)20(19-5-4-6-33-27(19)32)12-21(24)26(22)36(34-25)18-10-16(30)9-17(31)11-18/h4-6,9-13H,7-8,14-15H2,1-3H3.

What are the key properties of [1-(3,5-dichlorophenyl)-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-dichlorophenyl)-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 615.51 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3,5-dichlorophenyl)-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 118615585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).