methyl (3R,4R)-4-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxylate

C28H30FN3O4S — CID 118308984

About methyl (3R,4R)-4-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxylate

methyl (3R,4R)-4-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 118308984) has the molecular formula C28H30FN3O4S and a molecular weight of 523.63 g/mol. Its IUPAC name is methyl (3R,4R)-4-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4R)-4-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxylate
• PubChem CID: 118308984
• Molecular Formula: C28H30FN3O4S
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.19
• IUPAC Name: methyl (3R,4R)-4-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxylate
• SMILES: COC(=O)[C@@H]1CC2CC2C[C@H]1c1nn(-c2ccc(F)cc2)cc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
• InChI: InChI=1S/C28H30FN3O4S/c1-36-28(33)25-16-20-14-19(20)15-24(25)27-26(17-32(30-27)23-8-4-21(29)5-9-23)18-2-6-22(7-3-18)31-10-12-37(34,35)13-11-31/h2-9,17,19-20,24-25H,10-16H2,1H3/t19?,20?,24-,25-/m1/s1
• InChIKey: RBVRYXQKZXCOEF-LTBUFCQKSA-N
• XLogP: 4.22
• TPSA: 81.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxylate?

The IUPAC name of methyl (3R,4R)-4-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxylate (CID 118308984) is methyl (3R,4R)-4-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxylate.

What is the SMILES notation for methyl (3R,4R)-4-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxylate?

The canonical SMILES for methyl (3R,4R)-4-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxylate is COC(=O)[C@@H]1CC2CC2C[C@H]1c1nn(-c2ccc(F)cc2)cc1-c1ccc(N2CCS(=O)(=O)CC2)cc1.

What is the InChIKey of methyl (3R,4R)-4-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxylate?

The InChIKey is RBVRYXQKZXCOEF-LTBUFCQKSA-N. The full InChI is InChI=1S/C28H30FN3O4S/c1-36-28(33)25-16-20-14-19(20)15-24(25)27-26(17-32(30-27)23-8-4-21(29)5-9-23)18-2-6-22(7-3-18)31-10-12-37(34,35)13-11-31/h2-9,17,19-20,24-25H,10-16H2,1H3/t19?,20?,24-,25-/m1/s1.

What are the key properties of methyl (3R,4R)-4-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxylate?

methyl (3R,4R)-4-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R)-4-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 118308984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).