(4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile

C82H94ClF5N16O20S4 — CID 157058026

IUPAC(4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESCOC[C@H]1C[C@@H]2[C@](c3cc(OCC45CC(C#N)(C4)C5)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.COC[C@H]1C[C@@H]2[C@](c3cc(Oc4cccnc4)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.COC[C@H]1C[C@@H]2[C@](c3cc(Oc4ccncc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.COC[C@H]1C[C@@H]2[C@](c3cc(Oc4cnccc4Cl)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O
InChIInChI=1S/C22H27FN4O5S.C20H22ClFN4O5S.C20H22F2N4O5S.C20H23FN4O5S/c1-27-19(25)26-22(13-32-15(7-30-2)6-18(22)33(27,28)29)16-5-14(3-4-17(16)23)31-12-21-8-20(9-21,10-21)11-24;1-26-19(23)25-20(11-30-13(10-29-2)8-18(20)32(26,27)28)14-7-12(3-4-16(14)22)31-17-9-24-6-5-15(17)21;1-26-19(23)25-20(11-30-13(10-29-2)8-18(20)32(26,27)28)14-7-12(3-4-15(14)21)31-17-5-6-24-9-16(17)22;1-25-19(22)24-20(12-29-15(11-28-2)9-18(20)31(25,26)27)16-8-13(5-6-17(16)21)30-14-4-3-7-23-10-14/h3-5,15,18H,6-10,12-13H2,1-2H3,(H2,25,26);2*3-7,9,13,18H,8,10-11H2,1-2H3,(H2,23,25);3-8,10,15,18H,9,11-12H2,1-2H3,(H2,22,24)/t15-,18-,20?,21?,22-;2*13-,18-,20-;15-,18-,20-/m1111/s1
InChIKeyAAZJDWWEGBKQHC-VMJICIFVSA-N
MW1882.46 g/mol
LogP7.09
Rot. Bonds21

About (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile

(4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 157058026) has the molecular formula C82H94ClF5N16O20S4 and a molecular weight of 1882.46 g/mol. Its IUPAC name is (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

Compound Name(4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile
PubChem CID157058026
Molecular FormulaC82H94ClF5N16O20S4
Molecular Weight1882.46 g/mol
Exact Mass1880.53
IUPAC Name(4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESCOC[C@H]1C[C@@H]2[C@](c3cc(OCC45CC(C#N)(C4)C5)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.COC[C@H]1C[C@@H]2[C@](c3cc(Oc4cccnc4)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.COC[C@H]1C[C@@H]2[C@](c3cc(Oc4ccncc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.COC[C@H]1C[C@@H]2[C@](c3cc(Oc4cnccc4Cl)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O
InChIInChI=1S/C22H27FN4O5S.C20H22ClFN4O5S.C20H22F2N4O5S.C20H23FN4O5S/c1-27-19(25)26-22(13-32-15(7-30-2)6-18(22)33(27,28)29)16-5-14(3-4-17(16)23)31-12-21-8-20(9-21,10-21)11-24;1-26-19(23)25-20(11-30-13(10-29-2)8-18(20)32(26,27)28)14-7-12(3-4-16(14)22)31-17-9-24-6-5-15(17)21;1-26-19(23)25-20(11-30-13(10-29-2)8-18(20)32(26,27)28)14-7-12(3-4-15(14)21)31-17-5-6-24-9-16(17)22;1-25-19(22)24-20(12-29-15(11-28-2)9-18(20)31(25,26)27)16-8-13(5-6-17(16)21)30-14-4-3-7-23-10-14/h3-5,15,18H,6-10,12-13H2,1-2H3,(H2,25,26);2*3-7,9,13,18H,8,10-11H2,1-2H3,(H2,23,25);3-8,10,15,18H,9,11-12H2,1-2H3,(H2,22,24)/t15-,18-,20?,21?,22-;2*13-,18-,20-;15-,18-,20-/m1111/s1
InChIKeyAAZJDWWEGBKQHC-VMJICIFVSA-N
XLogP7.09
TPSA476.26 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds21
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001882.46
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Analyze (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
CID 166657574
4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile
CID 166657748
CID 159038090
CID 159038090
N-[3-(3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 78078198
2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
CID 137406884
5-(2-fluoro-5-pyridin-3-yloxyphenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
CID 166657667
N-[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-4-chloro-2-ethylbenzamide
CID 123749121
N-[3-[(4aS,7S,7aR)-3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 71468249
2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 145089241
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
2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile
CID 145089223
(4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 155001024

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile?
The IUPAC name of (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile (CID 157058026) is (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile.
What is the SMILES notation for (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile?
The canonical SMILES for (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile is COC[C@H]1C[C@@H]2[C@](c3cc(OCC45CC(C#N)(C4)C5)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.COC[C@H]1C[C@@H]2[C@](c3cc(Oc4cccnc4)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.COC[C@H]1C[C@@H]2[C@](c3cc(Oc4ccncc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.COC[C@H]1C[C@@H]2[C@](c3cc(Oc4cnccc4Cl)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.
What is the InChIKey of (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile?
The InChIKey is AAZJDWWEGBKQHC-VMJICIFVSA-N. The full InChI is InChI=1S/C22H27FN4O5S.C20H22ClFN4O5S.C20H22F2N4O5S.C20H23FN4O5S/c1-27-19(25)26-22(13-32-15(7-30-2)6-18(22)33(27,28)29)16-5-14(3-4-17(16)23)31-12-21-8-20(9-21,10-21)11-24;1-26-19(23)25-20(11-30-13(10-29-2)8-18(20)32(26,27)28)14-7-12(3-4-16(14)22)31-17-9-24-6-5-15(17)21;1-26-19(23)25-20(11-30-13(10-29-2)8-18(20)32(26,27)28)14-7-12(3-4-15(14)21)31-17-5-6-24-9-16(17)22;1-25-19(22)24-20(12-29-15(11-28-2)9-18(20)31(25,26)27)16-8-13(5-6-17(16)21)30-14-4-3-7-23-10-14/h3-5,15,18H,6-10,12-13H2,1-2H3,(H2,25,26);2*3-7,9,13,18H,8,10-11H2,1-2H3,(H2,23,25);3-8,10,15,18H,9,11-12H2,1-2H3,(H2,22,24)/t15-,18-,20?,21?,22-;2*13-,18-,20-;15-,18-,20-/m1111/s1.
What are the key properties of (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile?
(4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 1882.46 g/mol, XLogP of 7.09, 21 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 157058026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).