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

C26H29FN4O2 — CID 135882517

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

4-fluoro-N-[2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide (PubChem CID 135882517) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-fluoro-N-[2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide
• PubChem CID: 135882517
• Molecular Formula: C26H29FN4O2
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.23
• IUPAC Name: 4-fluoro-N-[2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide
• SMILES: CC1(C)C[C@H]2C[C@](C)(CN2Cn2c(O)c(/N=N/C(=O)c3ccc(F)cc3)c3ccccc32)C1
• InChI: InChI=1S/C26H29FN4O2/c1-25(2)12-19-13-26(3,14-25)15-30(19)16-31-21-7-5-4-6-20(21)22(24(31)33)28-29-23(32)17-8-10-18(27)11-9-17/h4-11,19,33H,12-16H2,1-3H3/b29-28+/t19-,26-/m0/s1
• InChIKey: MWTCQWHBBAYENM-POLGCMJTSA-N
• XLogP: 6.27
• TPSA: 70.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	6.27
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 4-fluoro-N-[2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide?

The IUPAC name of 4-fluoro-N-[2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide (CID 135882517) is 4-fluoro-N-[2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide.

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

The canonical SMILES for 4-fluoro-N-[2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide is CC1(C)C[C@H]2C[C@](C)(CN2Cn2c(O)c(/N=N/C(=O)c3ccc(F)cc3)c3ccccc32)C1.

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

The InChIKey is MWTCQWHBBAYENM-POLGCMJTSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-25(2)12-19-13-26(3,14-25)15-30(19)16-31-21-7-5-4-6-20(21)22(24(31)33)28-29-23(32)17-8-10-18(27)11-9-17/h4-11,19,33H,12-16H2,1-3H3/b29-28+/t19-,26-/m0/s1.

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

4-fluoro-N-[2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide has a molecular weight of 448.54 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide is sourced from PubChem (CID 135882517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).