[(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]-N-methylcarbamate

C28H24ClN5O7S — CID 162452556

IUPAC[(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOc1cnc2c(-c3nc4ccc5c(c4s3)OC[C@@H](OC(=O)N(C)c3cnc(OC[C@@H](C)O)nc3)O5)cc(Cl)cc2c1
InChIInChI=1S/C28H24ClN5O7S/c1-14(35)12-39-27-31-9-17(10-32-27)34(2)28(36)41-22-13-38-24-21(40-22)5-4-20-25(24)42-26(33-20)19-8-16(29)6-15-7-18(37-3)11-30-23(15)19/h4-11,14,22,35H,12-13H2,1-3H3/t14-,22-/m1/s1
InChIKeyFTOPDIBWDDCCEI-JLCFBVMHSA-N
MW610.05 g/mol
LogP5.09
Rot. Bonds7

About [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]-N-methylcarbamate

[(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 162452556) has the molecular formula C28H24ClN5O7S and a molecular weight of 610.05 g/mol. Its IUPAC name is [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Name[(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID162452556
Molecular FormulaC28H24ClN5O7S
Molecular Weight610.05 g/mol
Exact Mass609.11
IUPAC Name[(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOc1cnc2c(-c3nc4ccc5c(c4s3)OC[C@@H](OC(=O)N(C)c3cnc(OC[C@@H](C)O)nc3)O5)cc(Cl)cc2c1
InChIInChI=1S/C28H24ClN5O7S/c1-14(35)12-39-27-31-9-17(10-32-27)34(2)28(36)41-22-13-38-24-21(40-22)5-4-20-25(24)42-26(33-20)19-8-16(29)6-15-7-18(37-3)11-30-23(15)19/h4-11,14,22,35H,12-13H2,1-3H3/t14-,22-/m1/s1
InChIKeyFTOPDIBWDDCCEI-JLCFBVMHSA-N
XLogP5.09
TPSA138.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.05
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]-N-methylcarbamate with MolForge

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Related Compounds

US10730868, Ex. No. 76
CID 134182079
US10730868, Ex. No. 16
CID 134182497
US10730868, Ex. No. 17
CID 134182498
US10730868, Ex. No. 82
CID 139548276
US10730868, Ex. No. 77
CID 139548339
[(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate
CID 134175175
[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate
CID 177653081
[(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
[(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
CID 134174544
[(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
[(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
[(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate
CID 134174987

Frequently Asked Questions

What is the IUPAC name of [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]-N-methylcarbamate (CID 162452556) is [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]-N-methylcarbamate.
What is the SMILES notation for [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]-N-methylcarbamate?
The canonical SMILES for [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]-N-methylcarbamate is COc1cnc2c(-c3nc4ccc5c(c4s3)OC[C@@H](OC(=O)N(C)c3cnc(OC[C@@H](C)O)nc3)O5)cc(Cl)cc2c1.
What is the InChIKey of [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is FTOPDIBWDDCCEI-JLCFBVMHSA-N. The full InChI is InChI=1S/C28H24ClN5O7S/c1-14(35)12-39-27-31-9-17(10-32-27)34(2)28(36)41-22-13-38-24-21(40-22)5-4-20-25(24)42-26(33-20)19-8-16(29)6-15-7-18(37-3)11-30-23(15)19/h4-11,14,22,35H,12-13H2,1-3H3/t14-,22-/m1/s1.
What are the key properties of [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]-N-methylcarbamate?
[(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 610.05 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 162452556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).