N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide

C27H21N3O4 — CID 108762960

About N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide

N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide (PubChem CID 108762960) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide.

Molecular Properties

• Compound Name: N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide
• PubChem CID: 108762960
• Molecular Formula: C27H21N3O4
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.15
• IUPAC Name: N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide
• SMILES: CC(=O)c1c(C)oc(NC(=O)c2cccc(N3COc4ccc5ccccc5c4C3)c2)c1C#N
• InChI: InChI=1S/C27H21N3O4/c1-16(31)25-17(2)34-27(22(25)13-28)29-26(32)19-7-5-8-20(12-19)30-14-23-21-9-4-3-6-18(21)10-11-24(23)33-15-30/h3-12H,14-15H2,1-2H3,(H,29,32)
• InChIKey: OYSATOOAFAPWOG-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 95.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide?

The IUPAC name of N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide (CID 108762960) is N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide.

What is the SMILES notation for N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide?

The canonical SMILES for N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide is CC(=O)c1c(C)oc(NC(=O)c2cccc(N3COc4ccc5ccccc5c4C3)c2)c1C#N.

What is the InChIKey of N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide?

The InChIKey is OYSATOOAFAPWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c1-16(31)25-17(2)34-27(22(25)13-28)29-26(32)19-7-5-8-20(12-19)30-14-23-21-9-4-3-6-18(21)10-11-24(23)33-15-30/h3-12H,14-15H2,1-2H3,(H,29,32).

What are the key properties of N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide?

N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide has a molecular weight of 451.48 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide is sourced from PubChem (CID 108762960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).