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

C27H21F2N5O5S — CID 134174376

IUPAC[(7R)-2-[6-(difluoromethyl)-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
SMILESCOc1cnc2c(-c3nc4ccc5c(c4s3)OC[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C(F)F)cc2c1
InChIInChI=1S/C27H21F2N5O5S/c1-13-30-8-16(9-31-13)33-27(35)38-12-18-11-37-23-21(39-18)4-3-20-24(23)40-26(34-20)19-7-15(25(28)29)5-14-6-17(36-2)10-32-22(14)19/h3-10,18,25H,11-12H2,1-2H3,(H,33,35)/t18-/m1/s1
InChIKeyVHUVSWASPTVKRF-GOSISDBHSA-N
MW565.56 g/mol
LogP5.94
Rot. Bonds6

About [(7R)-2-[6-(difluoromethyl)-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-(difluoromethyl)-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 134174376) has the molecular formula C27H21F2N5O5S and a molecular weight of 565.56 g/mol. Its IUPAC name is [(7R)-2-[6-(difluoromethyl)-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-(difluoromethyl)-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 CID134174376
Molecular FormulaC27H21F2N5O5S
Molecular Weight565.56 g/mol
Exact Mass565.12
IUPAC Name[(7R)-2-[6-(difluoromethyl)-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
SMILESCOc1cnc2c(-c3nc4ccc5c(c4s3)OC[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C(F)F)cc2c1
InChIInChI=1S/C27H21F2N5O5S/c1-13-30-8-16(9-31-13)33-27(35)38-12-18-11-37-23-21(39-18)4-3-20-24(23)40-26(34-20)19-7-15(25(28)29)5-14-6-17(36-2)10-32-22(14)19/h3-10,18,25H,11-12H2,1-2H3,(H,33,35)/t18-/m1/s1
InChIKeyVHUVSWASPTVKRF-GOSISDBHSA-N
XLogP5.94
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.56
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(7R)-2-[6-(difluoromethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R)-2-[6-(difluoromethyl)-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-(difluoromethyl)-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 134174376) is [(7R)-2-[6-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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(C(F)F)cc2c1.
What is the InChIKey of [(7R)-2-[6-(difluoromethyl)-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 VHUVSWASPTVKRF-GOSISDBHSA-N. The full InChI is InChI=1S/C27H21F2N5O5S/c1-13-30-8-16(9-31-13)33-27(35)38-12-18-11-37-23-21(39-18)4-3-20-24(23)40-26(34-20)19-7-15(25(28)29)5-14-6-17(36-2)10-32-22(14)19/h3-10,18,25H,11-12H2,1-2H3,(H,33,35)/t18-/m1/s1.
What are the key properties of [(7R)-2-[6-(difluoromethyl)-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-(difluoromethyl)-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 565.56 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-2-[6-(difluoromethyl)-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 134174376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).