(4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate

C159H202F7N13O23S7 — CID 159345023

IUPAC(4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)CC1=N[C@@]2(c3ccccc3F)CC(O)CC[C@H]2CS1.COC1CC[C@H]2CSC(CC(=O)OC(C)(C)C)=N[C@@]2(c2cc(N)ccc2F)C1.COC1CC[C@H]2CSC(CC(=O)OC(C)(C)C)=N[C@@]2(c2cc([N+](=O)[O-])ccc2F)C1.CO[C@@H]1CC[C@H]2CSC(CC(=O)OC(C)(C)C)=N[C@@]2(c2cc(N)ccc2F)C1.COc1ccc(CN(C(=O)OC(C)(C)C)C2=N[C@@]3(c4ccccc4F)CC(O)CC[C@H]3CS2)cc1.COc1ccc(CN(C(=O)OC(C)(C)C)C2=N[C@@]3(c4ccccc4F)CC(OC)CC[C@H]3CS2)cc1.NC1=N[C@@]2(c3ccccc3F)CC(OCc3ccccc3)CC[C@H]2CS1
InChIInChI=1S/C28H35FN2O4S.C27H33FN2O4S.C21H27FN2O5S.2C21H29FN2O3S.C21H23FN2OS.C20H26FNO3S/c1-27(2,3)35-26(32)31(17-19-10-13-21(33-4)14-11-19)25-30-28(23-8-6-7-9-24(23)29)16-22(34-5)15-12-20(28)18-36-25;1-26(2,3)34-25(32)30(16-18-9-13-21(33-4)14-10-18)24-29-27(22-7-5-6-8-23(22)28)15-20(31)12-11-19(27)17-35-24;1-20(2,3)29-19(25)10-18-23-21(11-15(28-4)7-5-13(21)12-30-18)16-9-14(24(26)27)6-8-17(16)22;2*1-20(2,3)27-19(25)10-18-24-21(16-9-14(23)6-8-17(16)22)11-15(26-4)7-5-13(21)12-28-18;22-19-9-5-4-8-18(19)21-12-17(25-13-15-6-2-1-3-7-15)11-10-16(21)14-26-20(23)24-21;1-19(2,3)25-18(24)10-17-22-20(15-6-4-5-7-16(15)21)11-14(23)9-8-13(20)12-26-17/h6-11,13-14,20,22H,12,15-18H2,1-5H3;5-10,13-14,19-20,31H,11-12,15-17H2,1-4H3;6,8-9,13,15H,5,7,10-12H2,1-4H3;2*6,8-9,13,15H,5,7,10-12,23H2,1-4H3;1-9,16-17H,10-14H2,(H2,23,24);4-7,13-14,23H,8-12H2,1-3H3/t20-,22?,28-;19-,20?,27-;2*13-,15?,21-;13-,15+,21-;16-,17?,21-;13-,14?,20-/m0000000/s1
InChIKeyLGPOPZCIIDZCDI-FHVOWVLYSA-N
MW3020.89 g/mol
LogP33.85
Rot. Bonds29

About (4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate

(4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 159345023) has the molecular formula C159H202F7N13O23S7 and a molecular weight of 3020.89 g/mol. Its IUPAC name is (4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name(4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate
PubChem CID159345023
Molecular FormulaC159H202F7N13O23S7
Molecular Weight3020.89 g/mol
Exact Mass3018.30
IUPAC Name(4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)CC1=N[C@@]2(c3ccccc3F)CC(O)CC[C@H]2CS1.COC1CC[C@H]2CSC(CC(=O)OC(C)(C)C)=N[C@@]2(c2cc(N)ccc2F)C1.COC1CC[C@H]2CSC(CC(=O)OC(C)(C)C)=N[C@@]2(c2cc([N+](=O)[O-])ccc2F)C1.CO[C@@H]1CC[C@H]2CSC(CC(=O)OC(C)(C)C)=N[C@@]2(c2cc(N)ccc2F)C1.COc1ccc(CN(C(=O)OC(C)(C)C)C2=N[C@@]3(c4ccccc4F)CC(O)CC[C@H]3CS2)cc1.COc1ccc(CN(C(=O)OC(C)(C)C)C2=N[C@@]3(c4ccccc4F)CC(OC)CC[C@H]3CS2)cc1.NC1=N[C@@]2(c3ccccc3F)CC(OCc3ccccc3)CC[C@H]2CS1
InChIInChI=1S/C28H35FN2O4S.C27H33FN2O4S.C21H27FN2O5S.2C21H29FN2O3S.C21H23FN2OS.C20H26FNO3S/c1-27(2,3)35-26(32)31(17-19-10-13-21(33-4)14-11-19)25-30-28(23-8-6-7-9-24(23)29)16-22(34-5)15-12-20(28)18-36-25;1-26(2,3)34-25(32)30(16-18-9-13-21(33-4)14-10-18)24-29-27(22-7-5-6-8-23(22)28)15-20(31)12-11-19(27)17-35-24;1-20(2,3)29-19(25)10-18-23-21(11-15(28-4)7-5-13(21)12-30-18)16-9-14(24(26)27)6-8-17(16)22;2*1-20(2,3)27-19(25)10-18-24-21(16-9-14(23)6-8-17(16)22)11-15(26-4)7-5-13(21)12-28-18;22-19-9-5-4-8-18(19)21-12-17(25-13-15-6-2-1-3-7-15)11-10-16(21)14-26-20(23)24-21;1-19(2,3)25-18(24)10-17-22-20(15-6-4-5-7-16(15)21)11-14(23)9-8-13(20)12-26-17/h6-11,13-14,20,22H,12,15-18H2,1-5H3;5-10,13-14,19-20,31H,11-12,15-17H2,1-4H3;6,8-9,13,15H,5,7,10-12H2,1-4H3;2*6,8-9,13,15H,5,7,10-12,23H2,1-4H3;1-9,16-17H,10-14H2,(H2,23,24);4-7,13-14,23H,8-12H2,1-3H3/t20-,22?,28-;19-,20?,27-;2*13-,15?,21-;13-,15+,21-;16-,17?,21-;13-,14?,20-/m0000000/s1
InChIKeyLGPOPZCIIDZCDI-FHVOWVLYSA-N
XLogP33.85
TPSA477.07 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds29
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003020.89
LogP ≤ 533.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate with MolForge

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Related Compounds

tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate
CID 159345024
tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate
CID 157171911
tert-butyl 2-[(4aR,7aS)-7a-(2-methoxy-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate
CID 59621341
[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67279316
tert-butyl N-[(4aR,6R)-7a-(2-fluoro-5-nitrophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70259467
(4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol
CID 159086996
tert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate
CID 157141077
tert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 70258934
[(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67279571
6-[2-[3-[(4aR,7S,8aS)-2-amino-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-8a-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 160721765
7a-(2-fluoro-5-nitrophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
CID 67279118
[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67279726

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of (4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate (CID 159345023) is (4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for (4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for (4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate is CC(C)(C)OC(=O)CC1=N[C@@]2(c3ccccc3F)CC(O)CC[C@H]2CS1.COC1CC[C@H]2CSC(CC(=O)OC(C)(C)C)=N[C@@]2(c2cc(N)ccc2F)C1.COC1CC[C@H]2CSC(CC(=O)OC(C)(C)C)=N[C@@]2(c2cc([N+](=O)[O-])ccc2F)C1.CO[C@@H]1CC[C@H]2CSC(CC(=O)OC(C)(C)C)=N[C@@]2(c2cc(N)ccc2F)C1.COc1ccc(CN(C(=O)OC(C)(C)C)C2=N[C@@]3(c4ccccc4F)CC(O)CC[C@H]3CS2)cc1.COc1ccc(CN(C(=O)OC(C)(C)C)C2=N[C@@]3(c4ccccc4F)CC(OC)CC[C@H]3CS2)cc1.NC1=N[C@@]2(c3ccccc3F)CC(OCc3ccccc3)CC[C@H]2CS1.
What is the InChIKey of (4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is LGPOPZCIIDZCDI-FHVOWVLYSA-N. The full InChI is InChI=1S/C28H35FN2O4S.C27H33FN2O4S.C21H27FN2O5S.2C21H29FN2O3S.C21H23FN2OS.C20H26FNO3S/c1-27(2,3)35-26(32)31(17-19-10-13-21(33-4)14-11-19)25-30-28(23-8-6-7-9-24(23)29)16-22(34-5)15-12-20(28)18-36-25;1-26(2,3)34-25(32)30(16-18-9-13-21(33-4)14-10-18)24-29-27(22-7-5-6-8-23(22)28)15-20(31)12-11-19(27)17-35-24;1-20(2,3)29-19(25)10-18-23-21(11-15(28-4)7-5-13(21)12-30-18)16-9-14(24(26)27)6-8-17(16)22;2*1-20(2,3)27-19(25)10-18-24-21(16-9-14(23)6-8-17(16)22)11-15(26-4)7-5-13(21)12-28-18;22-19-9-5-4-8-18(19)21-12-17(25-13-15-6-2-1-3-7-15)11-10-16(21)14-26-20(23)24-21;1-19(2,3)25-18(24)10-17-22-20(15-6-4-5-7-16(15)21)11-14(23)9-8-13(20)12-26-17/h6-11,13-14,20,22H,12,15-18H2,1-5H3;5-10,13-14,19-20,31H,11-12,15-17H2,1-4H3;6,8-9,13,15H,5,7,10-12H2,1-4H3;2*6,8-9,13,15H,5,7,10-12,23H2,1-4H3;1-9,16-17H,10-14H2,(H2,23,24);4-7,13-14,23H,8-12H2,1-3H3/t20-,22?,28-;19-,20?,27-;2*13-,15?,21-;13-,15+,21-;16-,17?,21-;13-,14?,20-/m0000000/s1.
What are the key properties of (4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate?
(4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 3020.89 g/mol, XLogP of 33.85, 29 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 159345023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).