[(7S)-2-(7-ethyl-2-methoxyquinoxalin-5-yl)-4-fluoro-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol

C21H18FN3O4S — CID 149230869

IUPAC[(7S)-2-(7-ethyl-2-methoxyquinoxalin-5-yl)-4-fluoro-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol
SMILESCCc1cc(-c2nc3c(F)cc4c(c3s2)OC[C@H](CO)O4)c2ncc(OC)nc2c1
InChIInChI=1S/C21H18FN3O4S/c1-3-10-4-12(17-14(5-10)24-16(27-2)7-23-17)21-25-18-13(22)6-15-19(20(18)30-21)28-9-11(8-26)29-15/h4-7,11,26H,3,8-9H2,1-2H3/t11-/m0/s1
InChIKeyXKGVULQSRQYFOD-NSHDSACASA-N
MW427.46 g/mol
LogP3.75
Rot. Bonds4

About [(7S)-2-(7-ethyl-2-methoxyquinoxalin-5-yl)-4-fluoro-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol

[(7S)-2-(7-ethyl-2-methoxyquinoxalin-5-yl)-4-fluoro-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol (PubChem CID 149230869) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is [(7S)-2-(7-ethyl-2-methoxyquinoxalin-5-yl)-4-fluoro-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol.

Molecular Properties

Compound Name[(7S)-2-(7-ethyl-2-methoxyquinoxalin-5-yl)-4-fluoro-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol
PubChem CID149230869
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC Name[(7S)-2-(7-ethyl-2-methoxyquinoxalin-5-yl)-4-fluoro-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol
SMILESCCc1cc(-c2nc3c(F)cc4c(c3s2)OC[C@H](CO)O4)c2ncc(OC)nc2c1
InChIInChI=1S/C21H18FN3O4S/c1-3-10-4-12(17-14(5-10)24-16(27-2)7-23-17)21-25-18-13(22)6-15-19(20(18)30-21)28-9-11(8-26)29-15/h4-7,11,26H,3,8-9H2,1-2H3/t11-/m0/s1
InChIKeyXKGVULQSRQYFOD-NSHDSACASA-N
XLogP3.75
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(7S)-2-(7-ethyl-2-methoxyquinoxalin-5-yl)-4-fluoro-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

[(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol
CID 134174788
[2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol
CID 134174335
4-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazole
CID 134174874
[(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
[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 134174996
[2-[[(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]phenyl] carbamate
CID 142751089
[4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid
CID 155057517
[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-(2-oxo-1H-pyridin-4-yl)carbamate
CID 134174762
[2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-pyridin-3-ylcarbamate
CID 134175156
[(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-(3-cyanophenyl)carbamate
CID 134175085
[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-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate
CID 134174883
[(7R)-2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methanol
CID 134175013

Frequently Asked Questions

What is the IUPAC name of [(7S)-2-(7-ethyl-2-methoxyquinoxalin-5-yl)-4-fluoro-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol?
The IUPAC name of [(7S)-2-(7-ethyl-2-methoxyquinoxalin-5-yl)-4-fluoro-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol (CID 149230869) is [(7S)-2-(7-ethyl-2-methoxyquinoxalin-5-yl)-4-fluoro-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol.
What is the SMILES notation for [(7S)-2-(7-ethyl-2-methoxyquinoxalin-5-yl)-4-fluoro-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol?
The canonical SMILES for [(7S)-2-(7-ethyl-2-methoxyquinoxalin-5-yl)-4-fluoro-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol is CCc1cc(-c2nc3c(F)cc4c(c3s2)OC[C@H](CO)O4)c2ncc(OC)nc2c1.
What is the InChIKey of [(7S)-2-(7-ethyl-2-methoxyquinoxalin-5-yl)-4-fluoro-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol?
The InChIKey is XKGVULQSRQYFOD-NSHDSACASA-N. The full InChI is InChI=1S/C21H18FN3O4S/c1-3-10-4-12(17-14(5-10)24-16(27-2)7-23-17)21-25-18-13(22)6-15-19(20(18)30-21)28-9-11(8-26)29-15/h4-7,11,26H,3,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of [(7S)-2-(7-ethyl-2-methoxyquinoxalin-5-yl)-4-fluoro-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol?
[(7S)-2-(7-ethyl-2-methoxyquinoxalin-5-yl)-4-fluoro-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol has a molecular weight of 427.46 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2-(7-ethyl-2-methoxyquinoxalin-5-yl)-4-fluoro-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol is sourced from PubChem (CID 149230869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).