[(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(6-fluoro-5-methyl-3-pyridinyl)carbamate

C28H24FN5O5S — CID 134175115

IUPAC[(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(6-fluoro-5-methyl-3-pyridinyl)carbamate
SMILESCOc1cnc2c(-c3nc4c(C)cc5c(c4s3)OC[C@H](COC(=O)Nc3cnc(F)c(C)c3)O5)cc(C)cc2n1
InChIInChI=1S/C28H24FN5O5S/c1-13-5-18(23-19(6-13)33-21(36-4)10-30-23)27-34-22-14(2)8-20-24(25(22)40-27)37-11-17(39-20)12-38-28(35)32-16-7-15(3)26(29)31-9-16/h5-10,17H,11-12H2,1-4H3,(H,32,35)/t17-/m1/s1
InChIKeyNVFOJQUYEJICMU-QGZVFWFLSA-N
MW561.60 g/mol
LogP5.76
Rot. Bonds5

About [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(6-fluoro-5-methyl-3-pyridinyl)carbamate

[(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(6-fluoro-5-methyl-3-pyridinyl)carbamate (PubChem CID 134175115) has the molecular formula C28H24FN5O5S and a molecular weight of 561.60 g/mol. Its IUPAC name is [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(6-fluoro-5-methyl-3-pyridinyl)carbamate.

Molecular Properties

Compound Name[(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(6-fluoro-5-methyl-3-pyridinyl)carbamate
PubChem CID134175115
Molecular FormulaC28H24FN5O5S
Molecular Weight561.60 g/mol
Exact Mass561.15
IUPAC Name[(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(6-fluoro-5-methyl-3-pyridinyl)carbamate
SMILESCOc1cnc2c(-c3nc4c(C)cc5c(c4s3)OC[C@H](COC(=O)Nc3cnc(F)c(C)c3)O5)cc(C)cc2n1
InChIInChI=1S/C28H24FN5O5S/c1-13-5-18(23-19(6-13)33-21(36-4)10-30-23)27-34-22-14(2)8-20-24(25(22)40-27)37-11-17(39-20)12-38-28(35)32-16-7-15(3)26(29)31-9-16/h5-10,17H,11-12H2,1-4H3,(H,32,35)/t17-/m1/s1
InChIKeyNVFOJQUYEJICMU-QGZVFWFLSA-N
XLogP5.76
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(6-fluoro-5-methyl-3-pyridinyl)carbamate?
The IUPAC name of [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(6-fluoro-5-methyl-3-pyridinyl)carbamate (CID 134175115) is [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(6-fluoro-5-methyl-3-pyridinyl)carbamate.
What is the SMILES notation for [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(6-fluoro-5-methyl-3-pyridinyl)carbamate?
The canonical SMILES for [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(6-fluoro-5-methyl-3-pyridinyl)carbamate is COc1cnc2c(-c3nc4c(C)cc5c(c4s3)OC[C@H](COC(=O)Nc3cnc(F)c(C)c3)O5)cc(C)cc2n1.
What is the InChIKey of [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(6-fluoro-5-methyl-3-pyridinyl)carbamate?
The InChIKey is NVFOJQUYEJICMU-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H24FN5O5S/c1-13-5-18(23-19(6-13)33-21(36-4)10-30-23)27-34-22-14(2)8-20-24(25(22)40-27)37-11-17(39-20)12-38-28(35)32-16-7-15(3)26(29)31-9-16/h5-10,17H,11-12H2,1-4H3,(H,32,35)/t17-/m1/s1.
What are the key properties of [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(6-fluoro-5-methyl-3-pyridinyl)carbamate?
[(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(6-fluoro-5-methyl-3-pyridinyl)carbamate has a molecular weight of 561.60 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(6-fluoro-5-methyl-3-pyridinyl)carbamate is sourced from PubChem (CID 134175115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).