3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;2-fluoro-5-isocyanopyridine;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde;methane;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde

C120H184FN13O6S2 — CID 158870341

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;2-fluoro-5-isocyanopyridine;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde;methane;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde

3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;2-fluoro-5-isocyanopyridine;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde;methane;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde (PubChem CID 158870341) has the molecular formula C120H184FN13O6S2 and a molecular weight of 1988.01 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;2-fluoro-5-isocyanopyridine;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde;methane;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde.

Molecular Properties

• Compound Name: 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;2-fluoro-5-isocyanopyridine;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde;methane;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde
• PubChem CID: 158870341
• Molecular Formula: C120H184FN13O6S2
• Molecular Weight: 1988.01 g/mol
• Exact Mass: 1986.39
• IUPAC Name: 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;2-fluoro-5-isocyanopyridine;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde;methane;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde
• SMILES: C.C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.NCCCN1CCS(=O)(=O)CC1.[C-]#[N+]c1ccc(F)nc1.[C-]#[N+]c1ccc(N2CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(=C)C)CC[C@]6(C=O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cn1.[C-]#[N+]c1ccc(N2CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(=C)C)CC[C@]6(CNCCCN6CCS(=O)(=O)CC6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cn1
• InChI: InChI=1S/C42H65N5O2S.C35H49N3O.C29H47NO.C7H16N2O2S.C6H3FN2.CH4/c1-30(2)32-14-17-42(29-44-21-9-22-46-24-26-50(48,49)27-25-46)19-18-40(6)33(37(32)42)11-12-35-39(5)20-23-47(31-10-13-36(43-8)45-28-31)38(3,4)34(39)15-16-41(35,40)7;1-23(2)25-13-16-35(22-39)18-17-33(6)26(30(25)35)10-11-28-32(5)19-20-38(24-9-12-29(36-8)37-21-24)31(3,4)27(32)14-15-34(28,33)7;1-19(2)20-10-13-29(18-31)15-14-27(6)21(24(20)29)8-9-23-26(5)16-17-30-25(3,4)22(26)11-12-28(23,27)7;8-2-1-3-9-4-6-12(10,11)7-5-9;1-8-5-2-3-6(7)9-4-5;/h10,13,28,32-35,37,44H,1,9,11-12,14-27,29H2,2-7H3;9,12,21-22,25-28,30H,1,10-11,13-20H2,2-7H3;18,20-24,30H,1,8-17H2,2-7H3;1-8H2;2-4H;1H4/t32-,33+,34-,35+,37+,39-,40+,41+,42+;25-,26+,27-,28+,30+,32-,33+,34+,35+;20-,21+,22-,23+,24+,26-,27+,28+,29+;;;/m000.../s1
• InChIKey: JBTLEBBKVYLEPS-GYDRHXMBSA-N
• XLogP: 25.09
• TPSA: 217.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1988.01
LogP ≤ 5	25.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;2-fluoro-5-isocyanopyridine;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde;methane;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde?

The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;2-fluoro-5-isocyanopyridine;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde;methane;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde (CID 158870341) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;2-fluoro-5-isocyanopyridine;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde;methane;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde.

What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;2-fluoro-5-isocyanopyridine;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde;methane;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde?

The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;2-fluoro-5-isocyanopyridine;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde;methane;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde is C.C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.NCCCN1CCS(=O)(=O)CC1.[C-]#[N+]c1ccc(F)nc1.[C-]#[N+]c1ccc(N2CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(=C)C)CC[C@]6(C=O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cn1.[C-]#[N+]c1ccc(N2CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(=C)C)CC[C@]6(CNCCCN6CCS(=O)(=O)CC6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cn1.

What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;2-fluoro-5-isocyanopyridine;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde;methane;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde?

The InChIKey is JBTLEBBKVYLEPS-GYDRHXMBSA-N. The full InChI is InChI=1S/C42H65N5O2S.C35H49N3O.C29H47NO.C7H16N2O2S.C6H3FN2.CH4/c1-30(2)32-14-17-42(29-44-21-9-22-46-24-26-50(48,49)27-25-46)19-18-40(6)33(37(32)42)11-12-35-39(5)20-23-47(31-10-13-36(43-8)45-28-31)38(3,4)34(39)15-16-41(35,40)7;1-23(2)25-13-16-35(22-39)18-17-33(6)26(30(25)35)10-11-28-32(5)19-20-38(24-9-12-29(36-8)37-21-24)31(3,4)27(32)14-15-34(28,33)7;1-19(2)20-10-13-29(18-31)15-14-27(6)21(24(20)29)8-9-23-26(5)16-17-30-25(3,4)22(26)11-12-28(23,27)7;8-2-1-3-9-4-6-12(10,11)7-5-9;1-8-5-2-3-6(7)9-4-5;/h10,13,28,32-35,37,44H,1,9,11-12,14-27,29H2,2-7H3;9,12,21-22,25-28,30H,1,10-11,13-20H2,2-7H3;18,20-24,30H,1,8-17H2,2-7H3;1-8H2;2-4H;1H4/t32-,33+,34-,35+,37+,39-,40+,41+,42+;25-,26+,27-,28+,30+,32-,33+,34+,35+;20-,21+,22-,23+,24+,26-,27+,28+,29+;;;/m000.../s1.

What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;2-fluoro-5-isocyanopyridine;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde;methane;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde?

3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;2-fluoro-5-isocyanopyridine;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde;methane;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde has a molecular weight of 1988.01 g/mol, XLogP of 25.09, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;2-fluoro-5-isocyanopyridine;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde;methane;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde is sourced from PubChem (CID 158870341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).