(7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one

C26H21BrN2O5 — CID 95399640

About (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one

(7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (PubChem CID 95399640) has the molecular formula C26H21BrN2O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.

Molecular Properties

• Compound Name: (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
• PubChem CID: 95399640
• Molecular Formula: C26H21BrN2O5
• Molecular Weight: 521.37 g/mol
• Exact Mass: 520.06
• IUPAC Name: (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
• SMILES: Cc1c2c(cc3c1O/C(=C\c1cc(Br)cc4c1OCOC4)C3=O)CN(Cc1ccccn1)CO2
• InChI: InChI=1S/C26H21BrN2O5/c1-15-24-17(10-29(13-32-24)11-20-4-2-3-5-28-20)8-21-23(30)22(34-25(15)21)9-16-6-19(27)7-18-12-31-14-33-26(16)18/h2-9H,10-14H2,1H3/b22-9-
• InChIKey: IRXIBHCCDCLLNV-AFPJDJCSSA-N
• XLogP: 4.99
• TPSA: 70.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.37
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?

The IUPAC name of (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (CID 95399640) is (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.

What is the SMILES notation for (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?

The canonical SMILES for (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is Cc1c2c(cc3c1O/C(=C\c1cc(Br)cc4c1OCOC4)C3=O)CN(Cc1ccccn1)CO2.

What is the InChIKey of (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?

The InChIKey is IRXIBHCCDCLLNV-AFPJDJCSSA-N. The full InChI is InChI=1S/C26H21BrN2O5/c1-15-24-17(10-29(13-32-24)11-20-4-2-3-5-28-20)8-21-23(30)22(34-25(15)21)9-16-6-19(27)7-18-12-31-14-33-26(16)18/h2-9H,10-14H2,1H3/b22-9-.

What are the key properties of (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?

(7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one has a molecular weight of 521.37 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is sourced from PubChem (CID 95399640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).