N-[(E)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide

C30H27FN4O3 — CID 19162809

About N-[(E)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide

N-[(E)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide (PubChem CID 19162809) has the molecular formula C30H27FN4O3 and a molecular weight of 510.57 g/mol. Its IUPAC name is N-[(E)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
• PubChem CID: 19162809
• Molecular Formula: C30H27FN4O3
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.21
• IUPAC Name: N-[(E)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
• SMILES: Cc1c(C(=O)N2c3ccc(F)cc3CCC2C)oc2c1/C(=N/NC(=O)c1ccc3ccccc3n1)CCC2
• InChI: InChI=1S/C30H27FN4O3/c1-17-10-11-20-16-21(31)13-15-25(20)35(17)30(37)28-18(2)27-23(8-5-9-26(27)38-28)33-34-29(36)24-14-12-19-6-3-4-7-22(19)32-24/h3-4,6-7,12-17H,5,8-11H2,1-2H3,(H,34,36)/b33-23+
• InChIKey: NLIHCUHXPJKDEO-GZZLJNBRSA-N
• XLogP: 5.73
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	5.73
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 N-[(E)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide?

The IUPAC name of N-[(E)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide (CID 19162809) is N-[(E)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide.

What is the SMILES notation for N-[(E)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide?

The canonical SMILES for N-[(E)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide is Cc1c(C(=O)N2c3ccc(F)cc3CCC2C)oc2c1/C(=N/NC(=O)c1ccc3ccccc3n1)CCC2.

What is the InChIKey of N-[(E)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide?

The InChIKey is NLIHCUHXPJKDEO-GZZLJNBRSA-N. The full InChI is InChI=1S/C30H27FN4O3/c1-17-10-11-20-16-21(31)13-15-25(20)35(17)30(37)28-18(2)27-23(8-5-9-26(27)38-28)33-34-29(36)24-14-12-19-6-3-4-7-22(19)32-24/h3-4,6-7,12-17H,5,8-11H2,1-2H3,(H,34,36)/b33-23+.

What are the key properties of N-[(E)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide?

N-[(E)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide is sourced from PubChem (CID 19162809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).