(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;methane;(1S,13R)-1,14,14-trimethyl-16-oxa-3,7,8,17-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4,6,9,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];tritiomethane

C93H111BrN18O7 — CID 162004966

About (2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;methane;(1S,13R)-1,14,14-trimethyl-16-oxa-3,7,8,17-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4,6,9,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];tritiomethane

(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;methane;(1S,13R)-1,14,14-trimethyl-16-oxa-3,7,8,17-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4,6,9,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];tritiomethane (PubChem CID 162004966) has the molecular formula C93H111BrN18O7 and a molecular weight of 1674.94 g/mol. Its IUPAC name is (2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;methane;(1S,13R)-1,14,14-trimethyl-16-oxa-3,7,8,17-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4,6,9,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];tritiomethane.

Molecular Properties

• Compound Name: (2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;methane;(1S,13R)-1,14,14-trimethyl-16-oxa-3,7,8,17-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4,6,9,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];tritiomethane
• PubChem CID: 162004966
• Molecular Formula: C93H111BrN18O7
• Molecular Weight: 1674.94 g/mol
• Exact Mass: 1672.81
• IUPAC Name: (2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;methane;(1S,13R)-1,14,14-trimethyl-16-oxa-3,7,8,17-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4,6,9,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];tritiomethane
• SMILES: C.CC1(C)C(=O)/C(=C\O)C[C@]2(C)c3nc4ccnn4cc3CC[C@@H]12.CC1(C)[C@@H]2CCc3cnc4ccnn4c3[C@@]2(C)CCC12OCCO2.CC1(C)c2oncc2C[C@]2(C)c3nc4ccnn4cc3CC[C@@H]12.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nc4c(Br)cnn4cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1C[C@]2(C)c3nc4ccnn4cc3CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C19H25N3O2.C18H17BrN4O.2C18H20N4O.C18H21N3O2.2CH4/c1-17(2)14-5-4-13-12-20-15-6-9-21-22(15)16(13)18(14,3)7-8-19(17)23-10-11-24-19;1-17(2)13-6-5-10-9-23-16(11(19)8-21-23)22-14(10)18(13,3)7-12(20-4)15(17)24;1-17(2)13-5-4-11-10-22-14(6-7-19-22)21-15(11)18(13,3)8-12-9-20-23-16(12)17;1-17(2)13-6-5-11-10-22-14(7-8-20-22)21-15(11)18(13,3)9-12(19-4)16(17)23;1-17(2)13-5-4-11-9-21-14(6-7-19-21)20-15(11)18(13,3)8-12(10-22)16(17)23;;/h6,9,12,14H,4-5,7-8,10-11H2,1-3H3;7-9,13H,5-6H2,1-3H3;6-7,9-10,13H,4-5,8H2,1-3H3;7-8,10,12-13H,5-6,9H2,1-3H3;6-7,9-10,13,22H,4-5,8H2,1-3H3;2*1H4/b;;;;12-10-;;/t14-,18-;2*13-,18-;12?,13-,18-;13-,18-;;/m00000../s1/i;;;;;1T
• InChIKey: YSSBREKPWJGFCU-VBHMDPEZSA-N
• XLogP: 17.01
• TPSA: 275.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.94
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;methane;(1S,13R)-1,14,14-trimethyl-16-oxa-3,7,8,17-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4,6,9,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];tritiomethane?

The IUPAC name of (2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;methane;(1S,13R)-1,14,14-trimethyl-16-oxa-3,7,8,17-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4,6,9,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];tritiomethane (CID 162004966) is (2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;methane;(1S,13R)-1,14,14-trimethyl-16-oxa-3,7,8,17-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4,6,9,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];tritiomethane.

What is the SMILES notation for (2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;methane;(1S,13R)-1,14,14-trimethyl-16-oxa-3,7,8,17-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4,6,9,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];tritiomethane?

The canonical SMILES for (2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;methane;(1S,13R)-1,14,14-trimethyl-16-oxa-3,7,8,17-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4,6,9,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];tritiomethane is C.CC1(C)C(=O)/C(=C\O)C[C@]2(C)c3nc4ccnn4cc3CC[C@@H]12.CC1(C)[C@@H]2CCc3cnc4ccnn4c3[C@@]2(C)CCC12OCCO2.CC1(C)c2oncc2C[C@]2(C)c3nc4ccnn4cc3CC[C@@H]12.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nc4c(Br)cnn4cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1C[C@]2(C)c3nc4ccnn4cc3CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of (2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;methane;(1S,13R)-1,14,14-trimethyl-16-oxa-3,7,8,17-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4,6,9,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];tritiomethane?

The InChIKey is YSSBREKPWJGFCU-VBHMDPEZSA-N. The full InChI is InChI=1S/C19H25N3O2.C18H17BrN4O.2C18H20N4O.C18H21N3O2.2CH4/c1-17(2)14-5-4-13-12-20-15-6-9-21-22(15)16(13)18(14,3)7-8-19(17)23-10-11-24-19;1-17(2)13-6-5-10-9-23-16(11(19)8-21-23)22-14(10)18(13,3)7-12(20-4)15(17)24;1-17(2)13-5-4-11-10-22-14(6-7-19-22)21-15(11)18(13,3)8-12-9-20-23-16(12)17;1-17(2)13-6-5-11-10-22-14(7-8-20-22)21-15(11)18(13,3)9-12(19-4)16(17)23;1-17(2)13-5-4-11-9-21-14(6-7-19-21)20-15(11)18(13,3)8-12(10-22)16(17)23;;/h6,9,12,14H,4-5,7-8,10-11H2,1-3H3;7-9,13H,5-6H2,1-3H3;6-7,9-10,13H,4-5,8H2,1-3H3;7-8,10,12-13H,5-6,9H2,1-3H3;6-7,9-10,13,22H,4-5,8H2,1-3H3;2*1H4/b;;;;12-10-;;/t14-,18-;2*13-,18-;12?,13-,18-;13-,18-;;/m00000../s1/i;;;;;1T;.

What are the key properties of (2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;methane;(1S,13R)-1,14,14-trimethyl-16-oxa-3,7,8,17-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4,6,9,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];tritiomethane?

(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;methane;(1S,13R)-1,14,14-trimethyl-16-oxa-3,7,8,17-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4,6,9,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];tritiomethane has a molecular weight of 1674.94 g/mol, XLogP of 17.01, 0 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;methane;(1S,13R)-1,14,14-trimethyl-16-oxa-3,7,8,17-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4,6,9,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];tritiomethane is sourced from PubChem (CID 162004966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).