methyl 4-[5-(1,3-benzothiazol-2-ylamino)-6-fluoropyrazin-2-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate

C36H37FN8O3S — CID 176618413

About methyl 4-[5-(1,3-benzothiazol-2-ylamino)-6-fluoropyrazin-2-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate

methyl 4-[5-(1,3-benzothiazol-2-ylamino)-6-fluoropyrazin-2-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate (PubChem CID 176618413) has the molecular formula C36H37FN8O3S and a molecular weight of 680.81 g/mol. Its IUPAC name is methyl 4-[5-(1,3-benzothiazol-2-ylamino)-6-fluoropyrazin-2-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[5-(1,3-benzothiazol-2-ylamino)-6-fluoropyrazin-2-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate
• PubChem CID: 176618413
• Molecular Formula: C36H37FN8O3S
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.27
• IUPAC Name: methyl 4-[5-(1,3-benzothiazol-2-ylamino)-6-fluoropyrazin-2-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate
• SMILES: COC(=O)c1c(-c2cnn(CC34CC5CCC(CC(C5)C3)C4)c2C)cnc2c1OCCN2c1cnc(Nc2nc3ccccc3s2)c(F)n1
• InChI: InChI=1S/C36H37FN8O3S/c1-20-24(17-40-45(20)19-36-13-21-7-8-22(14-36)12-23(11-21)15-36)25-16-39-33-30(29(25)34(46)47-2)48-10-9-44(33)28-18-38-32(31(37)42-28)43-35-41-26-5-3-4-6-27(26)49-35/h3-6,16-18,21-23H,7-15,19H2,1-2H3,(H,38,41,43)
• InChIKey: VXAVQSWXCGPUIA-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 120.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(1,3-benzothiazol-2-ylamino)-6-fluoropyrazin-2-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate?

The IUPAC name of methyl 4-[5-(1,3-benzothiazol-2-ylamino)-6-fluoropyrazin-2-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate (CID 176618413) is methyl 4-[5-(1,3-benzothiazol-2-ylamino)-6-fluoropyrazin-2-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate.

What is the SMILES notation for methyl 4-[5-(1,3-benzothiazol-2-ylamino)-6-fluoropyrazin-2-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate?

The canonical SMILES for methyl 4-[5-(1,3-benzothiazol-2-ylamino)-6-fluoropyrazin-2-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate is COC(=O)c1c(-c2cnn(CC34CC5CCC(CC(C5)C3)C4)c2C)cnc2c1OCCN2c1cnc(Nc2nc3ccccc3s2)c(F)n1.

What is the InChIKey of methyl 4-[5-(1,3-benzothiazol-2-ylamino)-6-fluoropyrazin-2-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate?

The InChIKey is VXAVQSWXCGPUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN8O3S/c1-20-24(17-40-45(20)19-36-13-21-7-8-22(14-36)12-23(11-21)15-36)25-16-39-33-30(29(25)34(46)47-2)48-10-9-44(33)28-18-38-32(31(37)42-28)43-35-41-26-5-3-4-6-27(26)49-35/h3-6,16-18,21-23H,7-15,19H2,1-2H3,(H,38,41,43).

What are the key properties of methyl 4-[5-(1,3-benzothiazol-2-ylamino)-6-fluoropyrazin-2-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate?

methyl 4-[5-(1,3-benzothiazol-2-ylamino)-6-fluoropyrazin-2-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate has a molecular weight of 680.81 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-(1,3-benzothiazol-2-ylamino)-6-fluoropyrazin-2-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate is sourced from PubChem (CID 176618413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).