[(7R)-2-(6-fluoro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate

C26H20FN5O5S — CID 134174726

About [(7R)-2-(6-fluoro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate

[(7R)-2-(6-fluoro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 134174726) has the molecular formula C26H20FN5O5S and a molecular weight of 533.54 g/mol. Its IUPAC name is [(7R)-2-(6-fluoro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate.

Molecular Properties

• Compound Name: [(7R)-2-(6-fluoro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate
• PubChem CID: 134174726
• Molecular Formula: C26H20FN5O5S
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.12
• IUPAC Name: [(7R)-2-(6-fluoro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate
• SMILES: COc1cnc2c(-c3nc4ccc5c(c4s3)OC[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(F)cc2c1
• InChI: InChI=1S/C26H20FN5O5S/c1-13-28-8-16(9-29-13)31-26(33)36-12-18-11-35-23-21(37-18)4-3-20-24(23)38-25(32-20)19-7-15(27)5-14-6-17(34-2)10-30-22(14)19/h3-10,18H,11-12H2,1-2H3,(H,31,33)/t18-/m1/s1
• InChIKey: GNUDTXVPKIYWHN-GOSISDBHSA-N
• XLogP: 5.15
• TPSA: 117.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(7R)-2-(6-fluoro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate?

The IUPAC name of [(7R)-2-(6-fluoro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate (CID 134174726) is [(7R)-2-(6-fluoro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate.

What is the SMILES notation for [(7R)-2-(6-fluoro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate?

The canonical SMILES for [(7R)-2-(6-fluoro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate is COc1cnc2c(-c3nc4ccc5c(c4s3)OC[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(F)cc2c1.

What is the InChIKey of [(7R)-2-(6-fluoro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate?

The InChIKey is GNUDTXVPKIYWHN-GOSISDBHSA-N. The full InChI is InChI=1S/C26H20FN5O5S/c1-13-28-8-16(9-29-13)31-26(33)36-12-18-11-35-23-21(37-18)4-3-20-24(23)38-25(32-20)19-7-15(27)5-14-6-17(34-2)10-30-22(14)19/h3-10,18H,11-12H2,1-2H3,(H,31,33)/t18-/m1/s1.

What are the key properties of [(7R)-2-(6-fluoro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate?

[(7R)-2-(6-fluoro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 533.54 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-2-(6-fluoro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 134174726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).