2-(4-hydroxycyclohepta-1,3,5-trien-1-yl)-N-[8-hydroxy-2-(2-methylprop-1-enyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide

C25H25N3O3 — CID 143000819

About 2-(4-hydroxycyclohepta-1,3,5-trien-1-yl)-N-[8-hydroxy-2-(2-methylprop-1-enyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide

2-(4-hydroxycyclohepta-1,3,5-trien-1-yl)-N-[8-hydroxy-2-(2-methylprop-1-enyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide (PubChem CID 143000819) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-(4-hydroxycyclohepta-1,3,5-trien-1-yl)-N-[8-hydroxy-2-(2-methylprop-1-enyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-hydroxycyclohepta-1,3,5-trien-1-yl)-N-[8-hydroxy-2-(2-methylprop-1-enyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide
• PubChem CID: 143000819
• Molecular Formula: C25H25N3O3
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.19
• IUPAC Name: 2-(4-hydroxycyclohepta-1,3,5-trien-1-yl)-N-[8-hydroxy-2-(2-methylprop-1-enyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide
• SMILES: CC(C)=Cc1nc2c(nc1NC(=O)CC1=CC=C(O)C=CC1)CCc1cc(O)ccc1-2
• InChI: InChI=1S/C25H25N3O3/c1-15(2)12-22-25(28-23(31)13-16-4-3-5-18(29)8-6-16)27-21-11-7-17-14-19(30)9-10-20(17)24(21)26-22/h3,5-6,8-10,12,14,29-30H,4,7,11,13H2,1-2H3,(H,27,28,31)
• InChIKey: ZITUQUZXZBACGN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 95.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxycyclohepta-1,3,5-trien-1-yl)-N-[8-hydroxy-2-(2-methylprop-1-enyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

The IUPAC name of 2-(4-hydroxycyclohepta-1,3,5-trien-1-yl)-N-[8-hydroxy-2-(2-methylprop-1-enyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide (CID 143000819) is 2-(4-hydroxycyclohepta-1,3,5-trien-1-yl)-N-[8-hydroxy-2-(2-methylprop-1-enyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide.

What is the SMILES notation for 2-(4-hydroxycyclohepta-1,3,5-trien-1-yl)-N-[8-hydroxy-2-(2-methylprop-1-enyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

The canonical SMILES for 2-(4-hydroxycyclohepta-1,3,5-trien-1-yl)-N-[8-hydroxy-2-(2-methylprop-1-enyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide is CC(C)=Cc1nc2c(nc1NC(=O)CC1=CC=C(O)C=CC1)CCc1cc(O)ccc1-2.

What is the InChIKey of 2-(4-hydroxycyclohepta-1,3,5-trien-1-yl)-N-[8-hydroxy-2-(2-methylprop-1-enyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

The InChIKey is ZITUQUZXZBACGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-15(2)12-22-25(28-23(31)13-16-4-3-5-18(29)8-6-16)27-21-11-7-17-14-19(30)9-10-20(17)24(21)26-22/h3,5-6,8-10,12,14,29-30H,4,7,11,13H2,1-2H3,(H,27,28,31).

What are the key properties of 2-(4-hydroxycyclohepta-1,3,5-trien-1-yl)-N-[8-hydroxy-2-(2-methylprop-1-enyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

2-(4-hydroxycyclohepta-1,3,5-trien-1-yl)-N-[8-hydroxy-2-(2-methylprop-1-enyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide has a molecular weight of 415.49 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxycyclohepta-1,3,5-trien-1-yl)-N-[8-hydroxy-2-(2-methylprop-1-enyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide is sourced from PubChem (CID 143000819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).