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

C28H21FN2O4 — CID 46249925

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

4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 46249925) has the molecular formula C28H21FN2O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is 4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 46249925
• Molecular Formula: C28H21FN2O4
• Molecular Weight: 468.48 g/mol
• Exact Mass: 468.15
• IUPAC Name: 4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide
• SMILES: O=C(NCc1ccco1)c1ccc(/C=C2\Oc3ccccc3N(Cc3cccc(F)c3)C2=O)cc1
• InChI: InChI=1S/C28H21FN2O4/c29-22-6-3-5-20(15-22)18-31-24-8-1-2-9-25(24)35-26(28(31)33)16-19-10-12-21(13-11-19)27(32)30-17-23-7-4-14-34-23/h1-16H,17-18H2,(H,30,32)/b26-16-
• InChIKey: QZXAGMLTEBPGEQ-QQXSKIMKSA-N
• XLogP: 5.32
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.48
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide (CID 46249925) is 4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide is O=C(NCc1ccco1)c1ccc(/C=C2\Oc3ccccc3N(Cc3cccc(F)c3)C2=O)cc1.

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

The InChIKey is QZXAGMLTEBPGEQ-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H21FN2O4/c29-22-6-3-5-20(15-22)18-31-24-8-1-2-9-25(24)35-26(28(31)33)16-19-10-12-21(13-11-19)27(32)30-17-23-7-4-14-34-23/h1-16H,17-18H2,(H,30,32)/b26-16-.

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

4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 468.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 46249925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).