(4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide

C20H23FN4O5S — CID 158367583

IUPAC(4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide
SMILESC=C1N[C@@]2(c3cc(Oc4cncc(OC)n4)ccc3F)CO[C@@H](C)C[C@H]2S(=O)(=O)N1C
InChIInChI=1S/C20H23FN4O5S/c1-12-7-17-20(11-29-12,24-13(2)25(3)31(17,26)27)15-8-14(5-6-16(15)21)30-19-10-22-9-18(23-19)28-4/h5-6,8-10,12,17,24H,2,7,11H2,1,3-4H3/t12-,17+,20+/m0/s1
InChIKeyATVQEEVWBLAEAU-LCIZUOBNSA-N
MW450.49 g/mol
LogP2.13
Rot. Bonds4

About (4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide

(4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide (PubChem CID 158367583) has the molecular formula C20H23FN4O5S and a molecular weight of 450.49 g/mol. Its IUPAC name is (4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide.

Molecular Properties

Compound Name(4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide
PubChem CID158367583
Molecular FormulaC20H23FN4O5S
Molecular Weight450.49 g/mol
Exact Mass450.14
IUPAC Name(4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide
SMILESC=C1N[C@@]2(c3cc(Oc4cncc(OC)n4)ccc3F)CO[C@@H](C)C[C@H]2S(=O)(=O)N1C
InChIInChI=1S/C20H23FN4O5S/c1-12-7-17-20(11-29-12,24-13(2)25(3)31(17,26)27)15-8-14(5-6-16(15)21)30-19-10-22-9-18(23-19)28-4/h5-6,8-10,12,17,24H,2,7,11H2,1,3-4H3/t12-,17+,20+/m0/s1
InChIKeyATVQEEVWBLAEAU-LCIZUOBNSA-N
XLogP2.13
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide?
The IUPAC name of (4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide (CID 158367583) is (4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide.
What is the SMILES notation for (4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide?
The canonical SMILES for (4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide is C=C1N[C@@]2(c3cc(Oc4cncc(OC)n4)ccc3F)CO[C@@H](C)C[C@H]2S(=O)(=O)N1C.
What is the InChIKey of (4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide?
The InChIKey is ATVQEEVWBLAEAU-LCIZUOBNSA-N. The full InChI is InChI=1S/C20H23FN4O5S/c1-12-7-17-20(11-29-12,24-13(2)25(3)31(17,26)27)15-8-14(5-6-16(15)21)30-19-10-22-9-18(23-19)28-4/h5-6,8-10,12,17,24H,2,7,11H2,1,3-4H3/t12-,17+,20+/m0/s1.
What are the key properties of (4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide?
(4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide has a molecular weight of 450.49 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide is sourced from PubChem (CID 158367583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).