2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(3-fluoro-4-methylphenyl)acetamide

C28H33FN4O4 — CID 110063617

About 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(3-fluoro-4-methylphenyl)acetamide

2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 110063617) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(3-fluoro-4-methylphenyl)acetamide
• PubChem CID: 110063617
• Molecular Formula: C28H33FN4O4
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.25
• IUPAC Name: 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(3-fluoro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2CCCC3(C/C=C\COc4ccccc4C(=O)NCCNC3=O)C2)cc1F
• InChI: InChI=1S/C28H33FN4O4/c1-20-9-10-21(17-23(20)29)32-25(34)18-33-15-6-12-28(19-33)11-4-5-16-37-24-8-3-2-7-22(24)26(35)30-13-14-31-27(28)36/h2-5,7-10,17H,6,11-16,18-19H2,1H3,(H,30,35)(H,31,36)(H,32,34)/b5-4-
• InChIKey: VDSJUQPCGOAFBH-PLNGDYQASA-N
• XLogP: 3.04
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(3-fluoro-4-methylphenyl)acetamide?

The IUPAC name of 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 110063617) is 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(3-fluoro-4-methylphenyl)acetamide?

The canonical SMILES for 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(3-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2CCCC3(C/C=C\COc4ccccc4C(=O)NCCNC3=O)C2)cc1F.

What is the InChIKey of 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(3-fluoro-4-methylphenyl)acetamide?

The InChIKey is VDSJUQPCGOAFBH-PLNGDYQASA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-20-9-10-21(17-23(20)29)32-25(34)18-33-15-6-12-28(19-33)11-4-5-16-37-24-8-3-2-7-22(24)26(35)30-13-14-31-27(28)36/h2-5,7-10,17H,6,11-16,18-19H2,1H3,(H,30,35)(H,31,36)(H,32,34)/b5-4-.

What are the key properties of 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(3-fluoro-4-methylphenyl)acetamide?

2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 508.59 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 110063617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).