[(1Z,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-2-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-yl]boronic acid

C36H44BClFN5O4 — CID 174154070

About [(1Z,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-2-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-yl]boronic acid

[(1Z,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-2-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-yl]boronic acid (PubChem CID 174154070) has the molecular formula C36H44BClFN5O4 and a molecular weight of 676.04 g/mol. Its IUPAC name is [(1Z,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-2-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-yl]boronic acid.

Molecular Properties

• Compound Name: [(1Z,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-2-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-yl]boronic acid
• PubChem CID: 174154070
• Molecular Formula: C36H44BClFN5O4
• Molecular Weight: 676.04 g/mol
• Exact Mass: 675.32
• IUPAC Name: [(1Z,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-2-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-yl]boronic acid
• SMILES: C/C(=C\C(=C/c1ccccc1C)B(O)O)c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OC[C@H](C)CN3C4CCC3COC4)nc2c1F
• InChI: InChI=1S/C36H44BClFN5O4/c1-21(15-44-28-10-11-29(44)20-47-19-28)18-48-36-41-34-30(35(42-36)43-16-26-8-9-27(17-43)40-26)14-31(38)32(33(34)39)23(3)12-25(37(45)46)13-24-7-5-4-6-22(24)2/h4-7,12-14,21,26-29,40,45-46H,8-11,15-20H2,1-3H3/b23-12+,25-13+/t21-,26?,27?,28?,29?/m1/s1
• InChIKey: QHMPWAJQASCURM-OPGAINEISA-N
• XLogP: 5.05
• TPSA: 103.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.04
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-2-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-yl]boronic acid?

The IUPAC name of [(1Z,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-2-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-yl]boronic acid (CID 174154070) is [(1Z,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-2-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-yl]boronic acid.

What is the SMILES notation for [(1Z,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-2-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-yl]boronic acid?

The canonical SMILES for [(1Z,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-2-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-yl]boronic acid is C/C(=C\C(=C/c1ccccc1C)B(O)O)c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OC[C@H](C)CN3C4CCC3COC4)nc2c1F.

What is the InChIKey of [(1Z,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-2-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-yl]boronic acid?

The InChIKey is QHMPWAJQASCURM-OPGAINEISA-N. The full InChI is InChI=1S/C36H44BClFN5O4/c1-21(15-44-28-10-11-29(44)20-47-19-28)18-48-36-41-34-30(35(42-36)43-16-26-8-9-27(17-43)40-26)14-31(38)32(33(34)39)23(3)12-25(37(45)46)13-24-7-5-4-6-22(24)2/h4-7,12-14,21,26-29,40,45-46H,8-11,15-20H2,1-3H3/b23-12+,25-13+/t21-,26?,27?,28?,29?/m1/s1.

What are the key properties of [(1Z,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-2-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-yl]boronic acid?

[(1Z,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-2-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-yl]boronic acid has a molecular weight of 676.04 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-2-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-yl]boronic acid is sourced from PubChem (CID 174154070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).