4-fluoro-N-[1-[5-[(1Z)-1-(propan-2-ylideneamino)buta-1,3-dienyl]-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]benzamide

C26H28FN3O — CID 146386089

About 4-fluoro-N-[1-[5-[(1Z)-1-(propan-2-ylideneamino)buta-1,3-dienyl]-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]benzamide

4-fluoro-N-[1-[5-[(1Z)-1-(propan-2-ylideneamino)buta-1,3-dienyl]-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]benzamide (PubChem CID 146386089) has the molecular formula C26H28FN3O and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-fluoro-N-[1-[5-[(1Z)-1-(propan-2-ylideneamino)buta-1,3-dienyl]-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[1-[5-[(1Z)-1-(propan-2-ylideneamino)buta-1,3-dienyl]-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]benzamide
• PubChem CID: 146386089
• Molecular Formula: C26H28FN3O
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.22
• IUPAC Name: 4-fluoro-N-[1-[5-[(1Z)-1-(propan-2-ylideneamino)buta-1,3-dienyl]-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]benzamide
• SMILES: C=C/C=C(\N=C(C)C)C1CCCc2nc(C3(NC(=O)c4ccc(F)cc4)CC3)ccc21
• InChI: InChI=1S/C26H28FN3O/c1-4-6-22(28-17(2)3)20-7-5-8-23-21(20)13-14-24(29-23)26(15-16-26)30-25(31)18-9-11-19(27)12-10-18/h4,6,9-14,20H,1,5,7-8,15-16H2,2-3H3,(H,30,31)/b22-6-
• InChIKey: BNAPPRUJFCYDHX-HCDFXORVSA-N
• XLogP: 5.61
• TPSA: 54.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[5-[(1Z)-1-(propan-2-ylideneamino)buta-1,3-dienyl]-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]benzamide?

The IUPAC name of 4-fluoro-N-[1-[5-[(1Z)-1-(propan-2-ylideneamino)buta-1,3-dienyl]-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]benzamide (CID 146386089) is 4-fluoro-N-[1-[5-[(1Z)-1-(propan-2-ylideneamino)buta-1,3-dienyl]-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[1-[5-[(1Z)-1-(propan-2-ylideneamino)buta-1,3-dienyl]-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]benzamide?

The canonical SMILES for 4-fluoro-N-[1-[5-[(1Z)-1-(propan-2-ylideneamino)buta-1,3-dienyl]-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]benzamide is C=C/C=C(\N=C(C)C)C1CCCc2nc(C3(NC(=O)c4ccc(F)cc4)CC3)ccc21.

What is the InChIKey of 4-fluoro-N-[1-[5-[(1Z)-1-(propan-2-ylideneamino)buta-1,3-dienyl]-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]benzamide?

The InChIKey is BNAPPRUJFCYDHX-HCDFXORVSA-N. The full InChI is InChI=1S/C26H28FN3O/c1-4-6-22(28-17(2)3)20-7-5-8-23-21(20)13-14-24(29-23)26(15-16-26)30-25(31)18-9-11-19(27)12-10-18/h4,6,9-14,20H,1,5,7-8,15-16H2,2-3H3,(H,30,31)/b22-6-.

What are the key properties of 4-fluoro-N-[1-[5-[(1Z)-1-(propan-2-ylideneamino)buta-1,3-dienyl]-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]benzamide?

4-fluoro-N-[1-[5-[(1Z)-1-(propan-2-ylideneamino)buta-1,3-dienyl]-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]benzamide has a molecular weight of 417.53 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[1-[5-[(1Z)-1-(propan-2-ylideneamino)buta-1,3-dienyl]-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]benzamide is sourced from PubChem (CID 146386089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).