[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl] N-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)carbamate

C29H22FN5O5S — CID 139579950

IUPAC[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl] N-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@@H](OC(=O)N(C)c3ccc4c(c3)C(=O)NC4)O5)cc(C)cc2n1
InChIInChI=1S/C29H22FN5O5S/c1-13-6-17(24-20(7-13)33-22(38-3)12-31-24)28-34-21-10-19(30)25-18(26(21)41-28)9-23(39-25)40-29(37)35(2)15-5-4-14-11-32-27(36)16(14)8-15/h4-8,10,12,23H,9,11H2,1-3H3,(H,32,36)/t23-/m1/s1
InChIKeyHQWCBQPTHSLGJR-HSZRJFAPSA-N
MW571.59 g/mol
LogP5.14
Rot. Bonds4

About [(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl] N-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)carbamate

[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl] N-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)carbamate (PubChem CID 139579950) has the molecular formula C29H22FN5O5S and a molecular weight of 571.59 g/mol. Its IUPAC name is [(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl] N-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)carbamate.

Molecular Properties

Compound Name[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl] N-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)carbamate
PubChem CID139579950
Molecular FormulaC29H22FN5O5S
Molecular Weight571.59 g/mol
Exact Mass571.13
IUPAC Name[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl] N-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@@H](OC(=O)N(C)c3ccc4c(c3)C(=O)NC4)O5)cc(C)cc2n1
InChIInChI=1S/C29H22FN5O5S/c1-13-6-17(24-20(7-13)33-22(38-3)12-31-24)28-34-21-10-19(30)25-18(26(21)41-28)9-23(39-25)40-29(37)35(2)15-5-4-14-11-32-27(36)16(14)8-15/h4-8,10,12,23H,9,11H2,1-3H3,(H,32,36)/t23-/m1/s1
InChIKeyHQWCBQPTHSLGJR-HSZRJFAPSA-N
XLogP5.14
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl] N-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)carbamate?
The IUPAC name of [(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl] N-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)carbamate (CID 139579950) is [(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl] N-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)carbamate.
What is the SMILES notation for [(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl] N-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)carbamate?
The canonical SMILES for [(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl] N-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)carbamate is COc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@@H](OC(=O)N(C)c3ccc4c(c3)C(=O)NC4)O5)cc(C)cc2n1.
What is the InChIKey of [(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl] N-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)carbamate?
The InChIKey is HQWCBQPTHSLGJR-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H22FN5O5S/c1-13-6-17(24-20(7-13)33-22(38-3)12-31-24)28-34-21-10-19(30)25-18(26(21)41-28)9-23(39-25)40-29(37)35(2)15-5-4-14-11-32-27(36)16(14)8-15/h4-8,10,12,23H,9,11H2,1-3H3,(H,32,36)/t23-/m1/s1.
What are the key properties of [(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl] N-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)carbamate?
[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl] N-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)carbamate has a molecular weight of 571.59 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl] N-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)carbamate is sourced from PubChem (CID 139579950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).