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

C28H19F2N5O4S — CID 153438850

IUPAC[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-fluoro-5-isocyanophenyl)carbamate
SMILES[C-]#[N+]c1cc(F)cc(NC(=O)OC[C@H]2Cc3c(c(F)cc4nc(-c5cc(C)cc6nc(OC)cnc56)sc34)O2)c1
InChIInChI=1S/C28H19F2N5O4S/c1-13-4-18(24-21(5-13)34-23(37-3)11-32-24)27-35-22-10-20(30)25-19(26(22)40-27)9-17(39-25)12-38-28(36)33-16-7-14(29)6-15(8-16)31-2/h4-8,10-11,17H,9,12H2,1,3H3,(H,33,36)/t17-/m1/s1
InChIKeyOKKPJFLXKDKYCY-QGZVFWFLSA-N
MW559.55 g/mol
LogP6.60
Rot. Bonds5

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

[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-fluoro-5-isocyanophenyl)carbamate (PubChem CID 153438850) has the molecular formula C28H19F2N5O4S and a molecular weight of 559.55 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]methyl N-(3-fluoro-5-isocyanophenyl)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]methyl N-(3-fluoro-5-isocyanophenyl)carbamate
PubChem CID153438850
Molecular FormulaC28H19F2N5O4S
Molecular Weight559.55 g/mol
Exact Mass559.11
IUPAC Name[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-fluoro-5-isocyanophenyl)carbamate
SMILES[C-]#[N+]c1cc(F)cc(NC(=O)OC[C@H]2Cc3c(c(F)cc4nc(-c5cc(C)cc6nc(OC)cnc56)sc34)O2)c1
InChIInChI=1S/C28H19F2N5O4S/c1-13-4-18(24-21(5-13)34-23(37-3)11-32-24)27-35-22-10-20(30)25-19(26(22)40-27)9-17(39-25)12-38-28(36)33-16-7-14(29)6-15(8-16)31-2/h4-8,10-11,17H,9,12H2,1,3H3,(H,33,36)/t17-/m1/s1
InChIKeyOKKPJFLXKDKYCY-QGZVFWFLSA-N
XLogP6.60
TPSA99.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-fluoro-5-isocyanophenyl)carbamate with MolForge

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Related Compounds

US10730868, Ex. No. 66
CID 134182432
US10730868, Ex. No. 73
CID 134182541
US10730868, Ex. No. 6
CID 139548257
US10730868, Ex. No. 7
CID 146555094
US10730868, Ex. No. 18
CID 134182069
US10730868, Ex. No. 23
CID 134182074
Rac-cis-2-((2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluorobenzo[d]thiazol-6-yl)oxy)cyclopentyl (2-methylpyrimidin-5-yl)carbamate
CID 134182076
US10730868, Ex. No. 89
CID 134182084
US10730868, Ex. No. 33
CID 134182285
US10730868, Ex. No. 24
CID 134182289
US10730868, Ex. No. 25
CID 134182290
Rac-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-6-((trans-2-methoxycyclopentyl) oxy)benzo[d]thiazole
CID 134182295

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]methyl N-(3-fluoro-5-isocyanophenyl)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]methyl N-(3-fluoro-5-isocyanophenyl)carbamate (CID 153438850) is [(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-fluoro-5-isocyanophenyl)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]methyl N-(3-fluoro-5-isocyanophenyl)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]methyl N-(3-fluoro-5-isocyanophenyl)carbamate is [C-]#[N+]c1cc(F)cc(NC(=O)OC[C@H]2Cc3c(c(F)cc4nc(-c5cc(C)cc6nc(OC)cnc56)sc34)O2)c1.
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]methyl N-(3-fluoro-5-isocyanophenyl)carbamate?
The InChIKey is OKKPJFLXKDKYCY-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H19F2N5O4S/c1-13-4-18(24-21(5-13)34-23(37-3)11-32-24)27-35-22-10-20(30)25-19(26(22)40-27)9-17(39-25)12-38-28(36)33-16-7-14(29)6-15(8-16)31-2/h4-8,10-11,17H,9,12H2,1,3H3,(H,33,36)/t17-/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]methyl N-(3-fluoro-5-isocyanophenyl)carbamate?
[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-fluoro-5-isocyanophenyl)carbamate has a molecular weight of 559.55 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]methyl N-(3-fluoro-5-isocyanophenyl)carbamate is sourced from PubChem (CID 153438850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).