(2E)-2-[9-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-8-hydroxy-6-oxo-3,4,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-ylidene]-2-hydroxy-N-methylideneacetamide

C24H21F2N3O5S — CID 155420186

About (2E)-2-[9-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-8-hydroxy-6-oxo-3,4,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-ylidene]-2-hydroxy-N-methylideneacetamide

(2E)-2-[9-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-8-hydroxy-6-oxo-3,4,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-ylidene]-2-hydroxy-N-methylideneacetamide (PubChem CID 155420186) has the molecular formula C24H21F2N3O5S and a molecular weight of 501.51 g/mol. Its IUPAC name is (2E)-2-[9-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-8-hydroxy-6-oxo-3,4,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-ylidene]-2-hydroxy-N-methylideneacetamide.

Molecular Properties

• Compound Name: (2E)-2-[9-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-8-hydroxy-6-oxo-3,4,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-ylidene]-2-hydroxy-N-methylideneacetamide
• PubChem CID: 155420186
• Molecular Formula: C24H21F2N3O5S
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.12
• IUPAC Name: (2E)-2-[9-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-8-hydroxy-6-oxo-3,4,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-ylidene]-2-hydroxy-N-methylideneacetamide
• SMILES: C=NC(=O)/C(O)=C1/C(=O)N2CCOCC2C(C2c3ccccc3SCc3c2ccc(F)c3F)N1O
• InChI: InChI=1S/C24H21F2N3O5S/c1-27-23(31)22(30)21-24(32)28-8-9-34-10-16(28)20(29(21)33)18-12-6-7-15(25)19(26)14(12)11-35-17-5-3-2-4-13(17)18/h2-7,16,18,20,30,33H,1,8-11H2/b22-21+
• InChIKey: BBLMNGFDLXWYLA-QURGRASLSA-N
• XLogP: 3.00
• TPSA: 102.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[9-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-8-hydroxy-6-oxo-3,4,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-ylidene]-2-hydroxy-N-methylideneacetamide?

The IUPAC name of (2E)-2-[9-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-8-hydroxy-6-oxo-3,4,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-ylidene]-2-hydroxy-N-methylideneacetamide (CID 155420186) is (2E)-2-[9-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-8-hydroxy-6-oxo-3,4,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-ylidene]-2-hydroxy-N-methylideneacetamide.

What is the SMILES notation for (2E)-2-[9-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-8-hydroxy-6-oxo-3,4,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-ylidene]-2-hydroxy-N-methylideneacetamide?

The canonical SMILES for (2E)-2-[9-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-8-hydroxy-6-oxo-3,4,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-ylidene]-2-hydroxy-N-methylideneacetamide is C=NC(=O)/C(O)=C1/C(=O)N2CCOCC2C(C2c3ccccc3SCc3c2ccc(F)c3F)N1O.

What is the InChIKey of (2E)-2-[9-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-8-hydroxy-6-oxo-3,4,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-ylidene]-2-hydroxy-N-methylideneacetamide?

The InChIKey is BBLMNGFDLXWYLA-QURGRASLSA-N. The full InChI is InChI=1S/C24H21F2N3O5S/c1-27-23(31)22(30)21-24(32)28-8-9-34-10-16(28)20(29(21)33)18-12-6-7-15(25)19(26)14(12)11-35-17-5-3-2-4-13(17)18/h2-7,16,18,20,30,33H,1,8-11H2/b22-21+.

What are the key properties of (2E)-2-[9-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-8-hydroxy-6-oxo-3,4,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-ylidene]-2-hydroxy-N-methylideneacetamide?

(2E)-2-[9-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-8-hydroxy-6-oxo-3,4,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-ylidene]-2-hydroxy-N-methylideneacetamide has a molecular weight of 501.51 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[9-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-8-hydroxy-6-oxo-3,4,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-ylidene]-2-hydroxy-N-methylideneacetamide is sourced from PubChem (CID 155420186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).