N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide

C30H23FN2O3 — CID 46249941

About N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide

N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (PubChem CID 46249941) has the molecular formula C30H23FN2O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
• PubChem CID: 46249941
• Molecular Formula: C30H23FN2O3
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.17
• IUPAC Name: N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
• SMILES: O=C(NCc1ccccc1)c1ccc(/C=C2\Oc3ccccc3N(Cc3cccc(F)c3)C2=O)cc1
• InChI: InChI=1S/C30H23FN2O3/c31-25-10-6-9-23(17-25)20-33-26-11-4-5-12-27(26)36-28(30(33)35)18-21-13-15-24(16-14-21)29(34)32-19-22-7-2-1-3-8-22/h1-18H,19-20H2,(H,32,34)/b28-18-
• InChIKey: UIUQZDLYFDASCU-VEILYXNESA-N
• XLogP: 5.72
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (CID 46249941) is N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

What is the SMILES notation for N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The canonical SMILES for N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is O=C(NCc1ccccc1)c1ccc(/C=C2\Oc3ccccc3N(Cc3cccc(F)c3)C2=O)cc1.

What is the InChIKey of N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The InChIKey is UIUQZDLYFDASCU-VEILYXNESA-N. The full InChI is InChI=1S/C30H23FN2O3/c31-25-10-6-9-23(17-25)20-33-26-11-4-5-12-27(26)36-28(30(33)35)18-21-13-15-24(16-14-21)29(34)32-19-22-7-2-1-3-8-22/h1-18H,19-20H2,(H,32,34)/b28-18-.

What are the key properties of N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide has a molecular weight of 478.52 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 46249941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).