(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione;(1S,2S,9R,10S,11R,12R,16R)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C51H39F2N3O6S4 — CID 161378558

IUPAC(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione;(1S,2S,9R,10S,11R,12R,16R)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESO=C1CC2=C(S1)[C@H](c1ccc(F)cc1)[C@H]1[C@H]3C[C@@H]([C@H]1S2)[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]31.O=C1[C@@H]2[C@H]3C[C@H]([C@@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(F)cc5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C26H20FNO3S2.C25H19FN2O3S2/c27-13-8-6-12(7-9-13)19-20-15-10-16(23(20)32-17-11-18(29)33-24(17)19)22-21(15)25(30)28(26(22)31)14-4-2-1-3-5-14;26-12-8-6-11(7-9-12)16-17-14-10-15(20(17)32-22-21(16)33-25(31)27-22)19-18(14)23(29)28(24(19)30)13-4-2-1-3-5-13/h1-9,15-16,19-23H,10-11H2;1-9,14-20H,10H2,(H,27,31)/t15-,16-,19-,20-,21+,22-,23-;14-,15-,16-,17-,18+,19-,20-/m10/s1
InChIKeyVRKDLZRNXVRCAK-WUZXKFEVSA-N
MW956.15 g/mol
LogP9.22
Rot. Bonds4

About (1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione;(1S,2S,9R,10S,11R,12R,16R)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione;(1S,2S,9R,10S,11R,12R,16R)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 161378558) has the molecular formula C51H39F2N3O6S4 and a molecular weight of 956.15 g/mol. Its IUPAC name is (1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione;(1S,2S,9R,10S,11R,12R,16R)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

Compound Name(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione;(1S,2S,9R,10S,11R,12R,16R)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID161378558
Molecular FormulaC51H39F2N3O6S4
Molecular Weight956.15 g/mol
Exact Mass955.17
IUPAC Name(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione;(1S,2S,9R,10S,11R,12R,16R)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESO=C1CC2=C(S1)[C@H](c1ccc(F)cc1)[C@H]1[C@H]3C[C@@H]([C@H]1S2)[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]31.O=C1[C@@H]2[C@H]3C[C@H]([C@@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(F)cc5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C26H20FNO3S2.C25H19FN2O3S2/c27-13-8-6-12(7-9-13)19-20-15-10-16(23(20)32-17-11-18(29)33-24(17)19)22-21(15)25(30)28(26(22)31)14-4-2-1-3-5-14;26-12-8-6-11(7-9-12)16-17-14-10-15(20(17)32-22-21(16)33-25(31)27-22)19-18(14)23(29)28(24(19)30)13-4-2-1-3-5-13/h1-9,15-16,19-23H,10-11H2;1-9,14-20H,10H2,(H,27,31)/t15-,16-,19-,20-,21+,22-,23-;14-,15-,16-,17-,18+,19-,20-/m10/s1
InChIKeyVRKDLZRNXVRCAK-WUZXKFEVSA-N
XLogP9.22
TPSA124.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.15
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione;(1S,2S,9R,10S,11R,12R,16R)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione with MolForge

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Related Compounds

(1R,11S)-9,14-diphenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849568
(1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 99729471
(1R,2R,9R,10R,11S,12R,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 99984262
(10S)-9-[4-(dimethylamino)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43842136
(1R,2S,9R,10S,11R,12S,16R)-14-(4-fluorophenyl)-9-(4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 99729421
(1R,2R,9S,10R,11R,12R,16S)-9-(4-chlorophenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98151908
(1R,2S,9S,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98151914
(1R,11S)-9-(4-fluorophenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849222
9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 152965361
(1R,11S)-9-[4-(diethylamino)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849616
(1R,2R,9S,10R,11R,12R,16S)-9-[4-(dimethylamino)phenyl]-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98176303
(1S,2R,9R,10S,11S,12S,16R)-9-(4-fluorophenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98148511

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione;(1S,2S,9R,10S,11R,12R,16R)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The IUPAC name of (1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione;(1S,2S,9R,10S,11R,12R,16R)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 161378558) is (1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione;(1S,2S,9R,10S,11R,12R,16R)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.
What is the SMILES notation for (1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione;(1S,2S,9R,10S,11R,12R,16R)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The canonical SMILES for (1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione;(1S,2S,9R,10S,11R,12R,16R)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C1CC2=C(S1)[C@H](c1ccc(F)cc1)[C@H]1[C@H]3C[C@@H]([C@H]1S2)[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]31.O=C1[C@@H]2[C@H]3C[C@H]([C@@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(F)cc5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione;(1S,2S,9R,10S,11R,12R,16R)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The InChIKey is VRKDLZRNXVRCAK-WUZXKFEVSA-N. The full InChI is InChI=1S/C26H20FNO3S2.C25H19FN2O3S2/c27-13-8-6-12(7-9-13)19-20-15-10-16(23(20)32-17-11-18(29)33-24(17)19)22-21(15)25(30)28(26(22)31)14-4-2-1-3-5-14;26-12-8-6-11(7-9-12)16-17-14-10-15(20(17)32-22-21(16)33-25(31)27-22)19-18(14)23(29)28(24(19)30)13-4-2-1-3-5-13/h1-9,15-16,19-23H,10-11H2;1-9,14-20H,10H2,(H,27,31)/t15-,16-,19-,20-,21+,22-,23-;14-,15-,16-,17-,18+,19-,20-/m10/s1.
What are the key properties of (1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione;(1S,2S,9R,10S,11R,12R,16R)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione;(1S,2S,9R,10S,11R,12R,16R)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 956.15 g/mol, XLogP of 9.22, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione;(1S,2S,9R,10S,11R,12R,16R)-9-(4-fluorophenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 161378558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).