2-[(E)-2-ethyl-2-methyldec-5-enyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide

C23H35FN2O2 — CID 164868367

About 2-[(E)-2-ethyl-2-methyldec-5-enyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-[(E)-2-ethyl-2-methyldec-5-enyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 164868367) has the molecular formula C23H35FN2O2 and a molecular weight of 390.54 g/mol. Its IUPAC name is 2-[(E)-2-ethyl-2-methyldec-5-enyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(E)-2-ethyl-2-methyldec-5-enyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
• PubChem CID: 164868367
• Molecular Formula: C23H35FN2O2
• Molecular Weight: 390.54 g/mol
• Exact Mass: 390.27
• IUPAC Name: 2-[(E)-2-ethyl-2-methyldec-5-enyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
• SMILES: CCCC/C=C/CCC(C)(CC)CN1CCc2cc(C(=O)NO)cc(F)c2C1
• InChI: InChI=1S/C23H35FN2O2/c1-4-6-7-8-9-10-12-23(3,5-2)17-26-13-11-18-14-19(22(27)25-28)15-21(24)20(18)16-26/h8-9,14-15,28H,4-7,10-13,16-17H2,1-3H3,(H,25,27)/b9-8+
• InChIKey: YXBPQOAHJQGZDN-CMDGGOBGSA-N
• XLogP: 5.25
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-ethyl-2-methyldec-5-enyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?

The IUPAC name of 2-[(E)-2-ethyl-2-methyldec-5-enyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 164868367) is 2-[(E)-2-ethyl-2-methyldec-5-enyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide.

What is the SMILES notation for 2-[(E)-2-ethyl-2-methyldec-5-enyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?

The canonical SMILES for 2-[(E)-2-ethyl-2-methyldec-5-enyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide is CCCC/C=C/CCC(C)(CC)CN1CCc2cc(C(=O)NO)cc(F)c2C1.

What is the InChIKey of 2-[(E)-2-ethyl-2-methyldec-5-enyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?

The InChIKey is YXBPQOAHJQGZDN-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H35FN2O2/c1-4-6-7-8-9-10-12-23(3,5-2)17-26-13-11-18-14-19(22(27)25-28)15-21(24)20(18)16-26/h8-9,14-15,28H,4-7,10-13,16-17H2,1-3H3,(H,25,27)/b9-8+.

What are the key properties of 2-[(E)-2-ethyl-2-methyldec-5-enyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?

2-[(E)-2-ethyl-2-methyldec-5-enyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 390.54 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-ethyl-2-methyldec-5-enyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 164868367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).