15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(5-chloro-2-methoxy-3-pyridinyl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;(5-chloro-2-methoxy-3-pyridinyl)boronic acid;molecular hydrogen

C40H44BBrCl4N10O6 — CID 167581486

About 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(5-chloro-2-methoxy-3-pyridinyl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;(5-chloro-2-methoxy-3-pyridinyl)boronic acid;molecular hydrogen

15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(5-chloro-2-methoxy-3-pyridinyl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;(5-chloro-2-methoxy-3-pyridinyl)boronic acid;molecular hydrogen (PubChem CID 167581486) has the molecular formula C40H44BBrCl4N10O6 and a molecular weight of 993.38 g/mol. Its IUPAC name is 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(5-chloro-2-methoxy-3-pyridinyl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;(5-chloro-2-methoxy-3-pyridinyl)boronic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(5-chloro-2-methoxy-3-pyridinyl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;(5-chloro-2-methoxy-3-pyridinyl)boronic acid;molecular hydrogen
• PubChem CID: 167581486
• Molecular Formula: C40H44BBrCl4N10O6
• Molecular Weight: 993.38 g/mol
• Exact Mass: 990.15
• IUPAC Name: 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(5-chloro-2-methoxy-3-pyridinyl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;(5-chloro-2-methoxy-3-pyridinyl)boronic acid;molecular hydrogen
• SMILES: COc1ncc(Cl)cc1-c1c(Cl)c2c(c3c1OCC3)NC(C)(C)c1nnc(C)n1-2.COc1ncc(Cl)cc1B(O)O.Cc1nnc2n1-c1c(Cl)c(Br)c3c(c1NC2(C)C)CCO3.[H][H].[H][H]
• InChI: InChI=1S/C20H19Cl2N5O2.C14H14BrClN4O.C6H7BClNO3.2H2/c1-9-25-26-19-20(2,3)24-15-11-5-6-29-17(11)13(14(22)16(15)27(9)19)12-7-10(21)8-23-18(12)28-4;1-6-18-19-13-14(2,3)17-10-7-4-5-21-12(7)8(15)9(16)11(10)20(6)13;1-12-6-5(7(10)11)2-4(8)3-9-6;;/h7-8,24H,5-6H2,1-4H3;17H,4-5H2,1-3H3;2-3,10-11H,1H3;2*1H
• InChIKey: HFRWHPUPVJCLOU-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 188.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.38
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(5-chloro-2-methoxy-3-pyridinyl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;(5-chloro-2-methoxy-3-pyridinyl)boronic acid;molecular hydrogen?

The IUPAC name of 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(5-chloro-2-methoxy-3-pyridinyl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;(5-chloro-2-methoxy-3-pyridinyl)boronic acid;molecular hydrogen (CID 167581486) is 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(5-chloro-2-methoxy-3-pyridinyl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;(5-chloro-2-methoxy-3-pyridinyl)boronic acid;molecular hydrogen.

What is the SMILES notation for 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(5-chloro-2-methoxy-3-pyridinyl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;(5-chloro-2-methoxy-3-pyridinyl)boronic acid;molecular hydrogen?

The canonical SMILES for 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(5-chloro-2-methoxy-3-pyridinyl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;(5-chloro-2-methoxy-3-pyridinyl)boronic acid;molecular hydrogen is COc1ncc(Cl)cc1-c1c(Cl)c2c(c3c1OCC3)NC(C)(C)c1nnc(C)n1-2.COc1ncc(Cl)cc1B(O)O.Cc1nnc2n1-c1c(Cl)c(Br)c3c(c1NC2(C)C)CCO3.[H][H].[H][H].

What is the InChIKey of 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(5-chloro-2-methoxy-3-pyridinyl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;(5-chloro-2-methoxy-3-pyridinyl)boronic acid;molecular hydrogen?

The InChIKey is HFRWHPUPVJCLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O2.C14H14BrClN4O.C6H7BClNO3.2H2/c1-9-25-26-19-20(2,3)24-15-11-5-6-29-17(11)13(14(22)16(15)27(9)19)12-7-10(21)8-23-18(12)28-4;1-6-18-19-13-14(2,3)17-10-7-4-5-21-12(7)8(15)9(16)11(10)20(6)13;1-12-6-5(7(10)11)2-4(8)3-9-6;;/h7-8,24H,5-6H2,1-4H3;17H,4-5H2,1-3H3;2-3,10-11H,1H3;2*1H.

What are the key properties of 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(5-chloro-2-methoxy-3-pyridinyl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;(5-chloro-2-methoxy-3-pyridinyl)boronic acid;molecular hydrogen?

15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(5-chloro-2-methoxy-3-pyridinyl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;(5-chloro-2-methoxy-3-pyridinyl)boronic acid;molecular hydrogen has a molecular weight of 993.38 g/mol, XLogP of 8.05, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(5-chloro-2-methoxy-3-pyridinyl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;(5-chloro-2-methoxy-3-pyridinyl)boronic acid;molecular hydrogen is sourced from PubChem (CID 167581486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).