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

C32H33FN4O5S — CID 159177630

About [1-(3,5-dimethoxyphenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-methylidene-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-methylidene-1,4-thiazinan-4-yl)methanone (PubChem CID 159177630) has the molecular formula C32H33FN4O5S and a molecular weight of 604.70 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-methylidene-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-methylidene-1,4-thiazinan-4-yl)methanone
• PubChem CID: 159177630
• Molecular Formula: C32H33FN4O5S
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.22
• 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-methylidene-1,4-thiazinan-4-yl)methanone
• SMILES: C=S1CCN(C(=O)c2nn(-c3cc(OC)cc(OC)c3)c3c2COc2cc(OC)c(-c4cccnc4F)cc2-3)C(C)(C)C1
• InChI: InChI=1S/C32H33FN4O5S/c1-32(2)18-43(6)11-10-36(32)31(38)28-25-17-42-27-16-26(41-5)23(22-8-7-9-34-30(22)33)15-24(27)29(25)37(35-28)19-12-20(39-3)14-21(13-19)40-4/h7-9,12-16H,6,10-11,17-18H2,1-5H3
• InChIKey: KGSQUBJZFUPWSF-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 87.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-methylidene-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-methylidene-1,4-thiazinan-4-yl)methanone (CID 159177630) is [1-(3,5-dimethoxyphenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-methylidene-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-methylidene-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-methylidene-1,4-thiazinan-4-yl)methanone is C=S1CCN(C(=O)c2nn(-c3cc(OC)cc(OC)c3)c3c2COc2cc(OC)c(-c4cccnc4F)cc2-3)C(C)(C)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-methylidene-1,4-thiazinan-4-yl)methanone?

The InChIKey is KGSQUBJZFUPWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O5S/c1-32(2)18-43(6)11-10-36(32)31(38)28-25-17-42-27-16-26(41-5)23(22-8-7-9-34-30(22)33)15-24(27)29(25)37(35-28)19-12-20(39-3)14-21(13-19)40-4/h7-9,12-16H,6,10-11,17-18H2,1-5H3.

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-methylidene-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-methylidene-1,4-thiazinan-4-yl)methanone has a molecular weight of 604.70 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-methylidene-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 159177630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).