5-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide

C26H29BrFN3O3 — CID 50863300

About 5-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 50863300) has the molecular formula C26H29BrFN3O3 and a molecular weight of 530.44 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
• PubChem CID: 50863300
• Molecular Formula: C26H29BrFN3O3
• Molecular Weight: 530.44 g/mol
• Exact Mass: 529.14
• IUPAC Name: 5-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
• SMILES: CCCN1c2cc(F)c(/C=N\NC(=O)c3cc4cc(Br)cc(OC)c4o3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C26H29BrFN3O3/c1-6-7-31-21-12-20(28)17(9-19(21)15(2)13-26(31,3)4)14-29-30-25(32)23-10-16-8-18(27)11-22(33-5)24(16)34-23/h8-12,14-15H,6-7,13H2,1-5H3,(H,30,32)/b29-14-
• InChIKey: HIHAHKXWKFNJCK-NUJZUDFISA-N
• XLogP: 6.61
• TPSA: 67.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.44
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?

The IUPAC name of 5-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide (CID 50863300) is 5-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide is CCCN1c2cc(F)c(/C=N\NC(=O)c3cc4cc(Br)cc(OC)c4o3)cc2C(C)CC1(C)C.

What is the InChIKey of 5-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?

The InChIKey is HIHAHKXWKFNJCK-NUJZUDFISA-N. The full InChI is InChI=1S/C26H29BrFN3O3/c1-6-7-31-21-12-20(28)17(9-19(21)15(2)13-26(31,3)4)14-29-30-25(32)23-10-16-8-18(27)11-22(33-5)24(16)34-23/h8-12,14-15H,6-7,13H2,1-5H3,(H,30,32)/b29-14-.

What are the key properties of 5-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?

5-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 530.44 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 50863300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).