[(7R)-2-[6-(fluoromethyl)-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

C27H22FN5O5S — CID 134174985

About [(7R)-2-[6-(fluoromethyl)-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-(fluoromethyl)-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 134174985) has the molecular formula C27H22FN5O5S and a molecular weight of 547.57 g/mol. Its IUPAC name is [(7R)-2-[6-(fluoromethyl)-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-(fluoromethyl)-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: 134174985
• Molecular Formula: C27H22FN5O5S
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.13
• IUPAC Name: [(7R)-2-[6-(fluoromethyl)-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(CF)cc2c1
• InChI: InChI=1S/C27H22FN5O5S/c1-14-29-9-17(10-30-14)32-27(34)37-13-19-12-36-24-22(38-19)4-3-21-25(24)39-26(33-21)20-6-15(8-28)5-16-7-18(35-2)11-31-23(16)20/h3-7,9-11,19H,8,12-13H2,1-2H3,(H,32,34)/t19-/m1/s1
• InChIKey: NMNLGFGYAUNRKO-LJQANCHMSA-N
• XLogP: 5.48
• TPSA: 117.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(7R)-2-[6-(fluoromethyl)-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-(fluoromethyl)-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 134174985) is [(7R)-2-[6-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-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(CF)cc2c1.

What is the InChIKey of [(7R)-2-[6-(fluoromethyl)-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 NMNLGFGYAUNRKO-LJQANCHMSA-N. The full InChI is InChI=1S/C27H22FN5O5S/c1-14-29-9-17(10-30-14)32-27(34)37-13-19-12-36-24-22(38-19)4-3-21-25(24)39-26(33-21)20-6-15(8-28)5-16-7-18(35-2)11-31-23(16)20/h3-7,9-11,19H,8,12-13H2,1-2H3,(H,32,34)/t19-/m1/s1.

What are the key properties of [(7R)-2-[6-(fluoromethyl)-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-(fluoromethyl)-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 547.57 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-2-[6-(fluoromethyl)-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 134174985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).