N-[4-[2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]ethoxy]phenyl]acetamide

C29H23FN4O5 — CID 56727962

About N-[4-[2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]ethoxy]phenyl]acetamide

N-[4-[2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]ethoxy]phenyl]acetamide (PubChem CID 56727962) has the molecular formula C29H23FN4O5 and a molecular weight of 526.52 g/mol. Its IUPAC name is N-[4-[2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]ethoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]ethoxy]phenyl]acetamide
• PubChem CID: 56727962
• Molecular Formula: C29H23FN4O5
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.17
• IUPAC Name: N-[4-[2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]ethoxy]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1
• InChI: InChI=1S/C29H23FN4O5/c1-18(35)31-21-8-12-23(13-9-21)39-15-14-33-17-19(24-4-2-3-5-26(24)33)16-25-27(36)32-29(38)34(28(25)37)22-10-6-20(30)7-11-22/h2-13,16-17H,14-15H2,1H3,(H,31,35)(H,32,36,38)/b25-16-
• InChIKey: SLIRVHJIZFACLI-XYGWBWBKSA-N
• XLogP: 4.48
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]ethoxy]phenyl]acetamide?

The IUPAC name of N-[4-[2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]ethoxy]phenyl]acetamide (CID 56727962) is N-[4-[2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]ethoxy]phenyl]acetamide.

What is the SMILES notation for N-[4-[2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]ethoxy]phenyl]acetamide?

The canonical SMILES for N-[4-[2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]ethoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1.

What is the InChIKey of N-[4-[2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]ethoxy]phenyl]acetamide?

The InChIKey is SLIRVHJIZFACLI-XYGWBWBKSA-N. The full InChI is InChI=1S/C29H23FN4O5/c1-18(35)31-21-8-12-23(13-9-21)39-15-14-33-17-19(24-4-2-3-5-26(24)33)16-25-27(36)32-29(38)34(28(25)37)22-10-6-20(30)7-11-22/h2-13,16-17H,14-15H2,1H3,(H,31,35)(H,32,36,38)/b25-16-.

What are the key properties of N-[4-[2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]ethoxy]phenyl]acetamide?

N-[4-[2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]ethoxy]phenyl]acetamide has a molecular weight of 526.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]ethoxy]phenyl]acetamide is sourced from PubChem (CID 56727962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).