N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-fluorobenzamide

C26H28BrFN4O2 — CID 136824868

About N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-fluorobenzamide

N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-fluorobenzamide (PubChem CID 136824868) has the molecular formula C26H28BrFN4O2 and a molecular weight of 527.44 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-fluorobenzamide
• PubChem CID: 136824868
• Molecular Formula: C26H28BrFN4O2
• Molecular Weight: 527.44 g/mol
• Exact Mass: 526.14
• IUPAC Name: N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-fluorobenzamide
• SMILES: CC1(C)C[C@H]2C[C@](C)(CN2Cn2c(O)c(/N=N/C(=O)c3ccc(F)cc3)c3cc(Br)ccc32)C1
• InChI: InChI=1S/C26H28BrFN4O2/c1-25(2)11-19-12-26(3,13-25)14-31(19)15-32-21-9-6-17(27)10-20(21)22(24(32)34)29-30-23(33)16-4-7-18(28)8-5-16/h4-10,19,34H,11-15H2,1-3H3/b30-29+/t19-,26-/m0/s1
• InChIKey: QCMVDYZVJOIKAZ-YICLIRFXSA-N
• XLogP: 7.03
• TPSA: 70.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.44
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-fluorobenzamide?

The IUPAC name of N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-fluorobenzamide (CID 136824868) is N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-fluorobenzamide.

What is the SMILES notation for N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-fluorobenzamide?

The canonical SMILES for N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-fluorobenzamide is CC1(C)C[C@H]2C[C@](C)(CN2Cn2c(O)c(/N=N/C(=O)c3ccc(F)cc3)c3cc(Br)ccc32)C1.

What is the InChIKey of N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-fluorobenzamide?

The InChIKey is QCMVDYZVJOIKAZ-YICLIRFXSA-N. The full InChI is InChI=1S/C26H28BrFN4O2/c1-25(2)11-19-12-26(3,13-25)14-31(19)15-32-21-9-6-17(27)10-20(21)22(24(32)34)29-30-23(33)16-4-7-18(28)8-5-16/h4-10,19,34H,11-15H2,1-3H3/b30-29+/t19-,26-/m0/s1.

What are the key properties of N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-fluorobenzamide?

N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-fluorobenzamide has a molecular weight of 527.44 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-fluorobenzamide is sourced from PubChem (CID 136824868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).