(4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen

C40H57F2N3O10S2 — CID 158351175

IUPAC(4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen
SMILESC.C=C1N[C@@]2(c3cc(O)ccc3F)COC(C)(C)C[C@H]2S(=O)(=O)C1(C)C.CC1(C)C[C@@H]2[C@](c3cc(OC4CCC4)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O.O=O
InChIInChI=1S/C21H29FN2O4S.C18H24FNO4S.CH4.O2/c1-19(2)11-17-21(12-27-19,24-18(23)20(3,4)29(17,25)26)15-10-14(8-9-16(15)22)28-13-6-5-7-13;1-11-17(4,5)25(22,23)15-9-16(2,3)24-10-18(15,20-11)13-8-12(21)6-7-14(13)19;;1-2/h8-10,13,17H,5-7,11-12H2,1-4H3,(H2,23,24);6-8,15,20-21H,1,9-10H2,2-5H3;1H4;/t17-,21-;15-,18-;;/m11../s1
InChIKeyGSIKRVOQMVMZJT-BFSHZWHASA-N
MW842.04 g/mol
LogP6.39
Rot. Bonds4

About (4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen

(4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen (PubChem CID 158351175) has the molecular formula C40H57F2N3O10S2 and a molecular weight of 842.04 g/mol. Its IUPAC name is (4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen.

Molecular Properties

Compound Name(4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen
PubChem CID158351175
Molecular FormulaC40H57F2N3O10S2
Molecular Weight842.04 g/mol
Exact Mass841.35
IUPAC Name(4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen
SMILESC.C=C1N[C@@]2(c3cc(O)ccc3F)COC(C)(C)C[C@H]2S(=O)(=O)C1(C)C.CC1(C)C[C@@H]2[C@](c3cc(OC4CCC4)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O.O=O
InChIInChI=1S/C21H29FN2O4S.C18H24FNO4S.CH4.O2/c1-19(2)11-17-21(12-27-19,24-18(23)20(3,4)29(17,25)26)15-10-14(8-9-16(15)22)28-13-6-5-7-13;1-11-17(4,5)25(22,23)15-9-16(2,3)24-10-18(15,20-11)13-8-12(21)6-7-14(13)19;;1-2/h8-10,13,17H,5-7,11-12H2,1-4H3,(H2,23,24);6-8,15,20-21H,1,9-10H2,2-5H3;1H4;/t17-,21-;15-,18-;;/m11../s1
InChIKeyGSIKRVOQMVMZJT-BFSHZWHASA-N
XLogP6.39
TPSA200.75 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.04
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen with MolForge

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Related Compounds

2-[3-[(4aS,8aR)-3-amino-1,1-dihydroxy-2,2,7,7-tetramethyl-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
CID 166651810
CID 159038090
CID 159038090
methyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate
CID 118553305
(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
N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide
CID 123741688
3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
CID 90301298
(4aS,7aS)-2-cyclopropyl-4a-(2-fluorophenyl)-2-methyl-3-methylidene-4,5,7,7a-tetrahydrofuro[3,4-b][1,4]thiazine 1,1-dioxide
CID 118553334
6,6-dimethyl-8-(oxan-4-yloxy)benzo[c]chromen-3-ol;ethane
CID 170746253
3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol
CID 138722674
2-(5-cyclopentyloxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138753069
1-(2-amino-5-cyclohexyloxyphenyl)ethanone
CID 113433081
4-(3,4-difluorophenoxy)azepane
CID 63904830

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen?
The IUPAC name of (4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen (CID 158351175) is (4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen.
What is the SMILES notation for (4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen?
The canonical SMILES for (4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen is C.C=C1N[C@@]2(c3cc(O)ccc3F)COC(C)(C)C[C@H]2S(=O)(=O)C1(C)C.CC1(C)C[C@@H]2[C@](c3cc(OC4CCC4)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O.O=O.
What is the InChIKey of (4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen?
The InChIKey is GSIKRVOQMVMZJT-BFSHZWHASA-N. The full InChI is InChI=1S/C21H29FN2O4S.C18H24FNO4S.CH4.O2/c1-19(2)11-17-21(12-27-19,24-18(23)20(3,4)29(17,25)26)15-10-14(8-9-16(15)22)28-13-6-5-7-13;1-11-17(4,5)25(22,23)15-9-16(2,3)24-10-18(15,20-11)13-8-12(21)6-7-14(13)19;;1-2/h8-10,13,17H,5-7,11-12H2,1-4H3,(H2,23,24);6-8,15,20-21H,1,9-10H2,2-5H3;1H4;/t17-,21-;15-,18-;;/m11../s1.
What are the key properties of (4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen?
(4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen has a molecular weight of 842.04 g/mol, XLogP of 6.39, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen is sourced from PubChem (CID 158351175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).