methyl 5-bromo-2-[3-[(15-bromo-14-fluoro-8-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-22-yl)methyl]-4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-fluorobenzoate

C40H36Br2F2N10O6 — CID 142412040

About methyl 5-bromo-2-[3-[(15-bromo-14-fluoro-8-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-22-yl)methyl]-4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-fluorobenzoate

methyl 5-bromo-2-[3-[(15-bromo-14-fluoro-8-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-22-yl)methyl]-4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-fluorobenzoate (PubChem CID 142412040) has the molecular formula C40H36Br2F2N10O6 and a molecular weight of 950.60 g/mol. Its IUPAC name is methyl 5-bromo-2-[3-[(15-bromo-14-fluoro-8-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-22-yl)methyl]-4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 5-bromo-2-[3-[(15-bromo-14-fluoro-8-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-22-yl)methyl]-4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-fluorobenzoate
• PubChem CID: 142412040
• Molecular Formula: C40H36Br2F2N10O6
• Molecular Weight: 950.60 g/mol
• Exact Mass: 948.12
• IUPAC Name: methyl 5-bromo-2-[3-[(15-bromo-14-fluoro-8-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-22-yl)methyl]-4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-fluorobenzoate
• SMILES: COC(=O)c1cc(Br)c(F)cc1OCCC(Cc1cc2nc(c1)-c1nncn1CC(C)CCOc1cc(F)c(Br)cc1C(=O)N2)Cn1cnnc1-c1cccc(NC=O)n1
• InChI: InChI=1S/C40H36Br2F2N10O6/c1-22-6-8-59-33-15-29(43)27(41)13-25(33)39(56)50-36-12-24(11-32(49-36)38-52-46-19-53(38)17-22)10-23(7-9-60-34-16-30(44)28(42)14-26(34)40(57)58-2)18-54-20-47-51-37(54)31-4-3-5-35(48-31)45-21-55/h3-5,11-16,19-23H,6-10,17-18H2,1-2H3,(H,45,48,55)(H,49,50,56)
• InChIKey: CWELANOUGGYCHX-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 190.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.60
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[3-[(15-bromo-14-fluoro-8-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-22-yl)methyl]-4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-fluorobenzoate?

The IUPAC name of methyl 5-bromo-2-[3-[(15-bromo-14-fluoro-8-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-22-yl)methyl]-4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-fluorobenzoate (CID 142412040) is methyl 5-bromo-2-[3-[(15-bromo-14-fluoro-8-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-22-yl)methyl]-4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-fluorobenzoate.

What is the SMILES notation for methyl 5-bromo-2-[3-[(15-bromo-14-fluoro-8-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-22-yl)methyl]-4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-fluorobenzoate?

The canonical SMILES for methyl 5-bromo-2-[3-[(15-bromo-14-fluoro-8-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-22-yl)methyl]-4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-fluorobenzoate is COC(=O)c1cc(Br)c(F)cc1OCCC(Cc1cc2nc(c1)-c1nncn1CC(C)CCOc1cc(F)c(Br)cc1C(=O)N2)Cn1cnnc1-c1cccc(NC=O)n1.

What is the InChIKey of methyl 5-bromo-2-[3-[(15-bromo-14-fluoro-8-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-22-yl)methyl]-4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-fluorobenzoate?

The InChIKey is CWELANOUGGYCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36Br2F2N10O6/c1-22-6-8-59-33-15-29(43)27(41)13-25(33)39(56)50-36-12-24(11-32(49-36)38-52-46-19-53(38)17-22)10-23(7-9-60-34-16-30(44)28(42)14-26(34)40(57)58-2)18-54-20-47-51-37(54)31-4-3-5-35(48-31)45-21-55/h3-5,11-16,19-23H,6-10,17-18H2,1-2H3,(H,45,48,55)(H,49,50,56).

What are the key properties of methyl 5-bromo-2-[3-[(15-bromo-14-fluoro-8-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-22-yl)methyl]-4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-fluorobenzoate?

methyl 5-bromo-2-[3-[(15-bromo-14-fluoro-8-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-22-yl)methyl]-4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-fluorobenzoate has a molecular weight of 950.60 g/mol, XLogP of 7.15, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-bromo-2-[3-[(15-bromo-14-fluoro-8-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-22-yl)methyl]-4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-fluorobenzoate is sourced from PubChem (CID 142412040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).