(E)-1-[10,10-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[12,12-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-methoxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

C131H150F9N25O10S5 — CID 158261795

IUPAC(E)-1-[10,10-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[12,12-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-methoxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1C(C)(C)Cc2c(sc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)C1(C)C.CN(C)C/C=C/C(=O)N1C(F)(F)Cc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1(F)F.CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1(F)F.CN(C)C/C=C/C(=O)N1Cc2sc3ncnc(N[C@H](CO)c4ccccc4)c3c2CC1(F)F.COC[C@@H](Nc1ncnc2sc3c(c12)CC(C)(C)N(C(=O)/C=C/CN(C)C)C3(C)C)c1ccccc1
InChIInChI=1S/C34H40FN5O2S.C28H37N5O2S.C23H23F4N5O2S.2C23H25F2N5O2S/c1-33(2)19-26-29-31(38-27(24-13-8-7-9-14-24)21-42-20-23-12-10-15-25(35)18-23)36-22-37-32(29)43-30(26)34(3,4)40(33)28(41)16-11-17-39(5)6;1-27(2)16-20-23-25(31-21(17-35-7)19-12-9-8-10-13-19)29-18-30-26(23)36-24(20)28(3,4)33(27)22(34)14-11-15-32(5)6;1-31(2)10-6-9-17(34)32-22(24,25)11-15-18-20(30-16(12-33)14-7-4-3-5-8-14)28-13-29-21(18)35-19(15)23(32,26)27;1-29(2)11-6-9-18(32)30-12-10-16-19-21(28-17(13-31)15-7-4-3-5-8-15)26-14-27-22(19)33-20(16)23(30,24)25;1-29(2)10-6-9-19(32)30-12-18-16(11-23(30,24)25)20-21(26-14-27-22(20)33-18)28-17(13-31)15-7-4-3-5-8-15/h7-16,18,22,27H,17,19-21H2,1-6H3,(H,36,37,38);8-14,18,21H,15-17H2,1-7H3,(H,29,30,31);3-9,13,16,33H,10-12H2,1-2H3,(H,28,29,30);2*3-9,14,17,31H,10-13H2,1-2H3,(H,26,27,28)/b16-11+;14-11+;3*9-6+/t27-;21-;16-;2*17-/m11111/s1
InChIKeyGHYMTSXOHRJPDM-ARAAPQEHSA-N
MW2566.12 g/mol
LogP22.53
Rot. Bonds39

About (E)-1-[10,10-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[12,12-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-methoxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

(E)-1-[10,10-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[12,12-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-methoxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (PubChem CID 158261795) has the molecular formula C131H150F9N25O10S5 and a molecular weight of 2566.12 g/mol. Its IUPAC name is (E)-1-[10,10-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[12,12-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-methoxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[10,10-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[12,12-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-methoxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
PubChem CID158261795
Molecular FormulaC131H150F9N25O10S5
Molecular Weight2566.12 g/mol
Exact Mass2564.05
IUPAC Name(E)-1-[10,10-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[12,12-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-methoxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1C(C)(C)Cc2c(sc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)C1(C)C.CN(C)C/C=C/C(=O)N1C(F)(F)Cc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1(F)F.CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1(F)F.CN(C)C/C=C/C(=O)N1Cc2sc3ncnc(N[C@H](CO)c4ccccc4)c3c2CC1(F)F.COC[C@@H](Nc1ncnc2sc3c(c12)CC(C)(C)N(C(=O)/C=C/CN(C)C)C3(C)C)c1ccccc1
InChIInChI=1S/C34H40FN5O2S.C28H37N5O2S.C23H23F4N5O2S.2C23H25F2N5O2S/c1-33(2)19-26-29-31(38-27(24-13-8-7-9-14-24)21-42-20-23-12-10-15-25(35)18-23)36-22-37-32(29)43-30(26)34(3,4)40(33)28(41)16-11-17-39(5)6;1-27(2)16-20-23-25(31-21(17-35-7)19-12-9-8-10-13-19)29-18-30-26(23)36-24(20)28(3,4)33(27)22(34)14-11-15-32(5)6;1-31(2)10-6-9-17(34)32-22(24,25)11-15-18-20(30-16(12-33)14-7-4-3-5-8-14)28-13-29-21(18)35-19(15)23(32,26)27;1-29(2)11-6-9-18(32)30-12-10-16-19-21(28-17(13-31)15-7-4-3-5-8-15)26-14-27-22(19)33-20(16)23(30,24)25;1-29(2)10-6-9-19(32)30-12-18-16(11-23(30,24)25)20-21(26-14-27-22(20)33-18)28-17(13-31)15-7-4-3-5-8-15/h7-16,18,22,27H,17,19-21H2,1-6H3,(H,36,37,38);8-14,18,21H,15-17H2,1-7H3,(H,29,30,31);3-9,13,16,33H,10-12H2,1-2H3,(H,28,29,30);2*3-9,14,17,31H,10-13H2,1-2H3,(H,26,27,28)/b16-11+;14-11+;3*9-6+/t27-;21-;16-;2*17-/m11111/s1
InChIKeyGHYMTSXOHRJPDM-ARAAPQEHSA-N
XLogP22.53
TPSA385.95 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds39
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002566.12
LogP ≤ 522.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (E)-1-[10,10-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[12,12-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-methoxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 46212908
(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 59322496
(E)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 59322531
(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(4-fluorophenyl)methoxy]-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 59322684
(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 59322686
4-(Dimethylamino)-1-[3-[[2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 72255454
1-[3-[[2-[(3-Fluorophenyl)methoxy]-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 72255487
4-(Dimethylamino)-1-[3-[[2-[(4-fluorophenyl)methoxy]-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 72255635
4-(Dimethylamino)-1-[3-[[2-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 72255637
4-(Dimethylamino)-1-[3-[[2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 75150437
1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 90690250
4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 90837567

Frequently Asked Questions

What is the IUPAC name of (E)-1-[10,10-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[12,12-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-methoxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[10,10-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[12,12-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-methoxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (CID 158261795) is (E)-1-[10,10-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[12,12-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-methoxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[10,10-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[12,12-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-methoxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[10,10-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[12,12-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-methoxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1C(C)(C)Cc2c(sc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)C1(C)C.CN(C)C/C=C/C(=O)N1C(F)(F)Cc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1(F)F.CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1(F)F.CN(C)C/C=C/C(=O)N1Cc2sc3ncnc(N[C@H](CO)c4ccccc4)c3c2CC1(F)F.COC[C@@H](Nc1ncnc2sc3c(c12)CC(C)(C)N(C(=O)/C=C/CN(C)C)C3(C)C)c1ccccc1.
What is the InChIKey of (E)-1-[10,10-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[12,12-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-methoxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The InChIKey is GHYMTSXOHRJPDM-ARAAPQEHSA-N. The full InChI is InChI=1S/C34H40FN5O2S.C28H37N5O2S.C23H23F4N5O2S.2C23H25F2N5O2S/c1-33(2)19-26-29-31(38-27(24-13-8-7-9-14-24)21-42-20-23-12-10-15-25(35)18-23)36-22-37-32(29)43-30(26)34(3,4)40(33)28(41)16-11-17-39(5)6;1-27(2)16-20-23-25(31-21(17-35-7)19-12-9-8-10-13-19)29-18-30-26(23)36-24(20)28(3,4)33(27)22(34)14-11-15-32(5)6;1-31(2)10-6-9-17(34)32-22(24,25)11-15-18-20(30-16(12-33)14-7-4-3-5-8-14)28-13-29-21(18)35-19(15)23(32,26)27;1-29(2)11-6-9-18(32)30-12-10-16-19-21(28-17(13-31)15-7-4-3-5-8-15)26-14-27-22(19)33-20(16)23(30,24)25;1-29(2)10-6-9-19(32)30-12-18-16(11-23(30,24)25)20-21(26-14-27-22(20)33-18)28-17(13-31)15-7-4-3-5-8-15/h7-16,18,22,27H,17,19-21H2,1-6H3,(H,36,37,38);8-14,18,21H,15-17H2,1-7H3,(H,29,30,31);3-9,13,16,33H,10-12H2,1-2H3,(H,28,29,30);2*3-9,14,17,31H,10-13H2,1-2H3,(H,26,27,28)/b16-11+;14-11+;3*9-6+/t27-;21-;16-;2*17-/m11111/s1.
What are the key properties of (E)-1-[10,10-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[12,12-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-methoxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
(E)-1-[10,10-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[12,12-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-methoxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one has a molecular weight of 2566.12 g/mol, XLogP of 22.53, 39 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[10,10-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[12,12-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-methoxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 158261795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).