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[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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[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
SMILESCOc1cc(OC)cc(-n2nc(C(=O)N3CCS(=O)CC3(C)C)c3c2-c2cc(-c4cccnc4F)c(OC)cc2OC3)c1
InChIInChI=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
InChIKeyFUBUJEIZWSYNAQ-UHFFFAOYSA-N
MW606.68 g/mol
LogP4.64
Rot. Bonds6

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 CID118615597
Molecular FormulaC31H31FN4O6S
Molecular Weight606.68 g/mol
Exact Mass606.19
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
SMILESCOc1cc(OC)cc(-n2nc(C(=O)N3CCS(=O)CC3(C)C)c3c2-c2cc(-c4cccnc4F)c(OC)cc2OC3)c1
InChIInChI=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
InChIKeyFUBUJEIZWSYNAQ-UHFFFAOYSA-N
XLogP4.64
TPSA105.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).

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