N-[1,2,3-trimethoxy-9-oxo-10-(2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C24H26N2O7 — CID 177117955

About N-[1,2,3-trimethoxy-9-oxo-10-(2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[1,2,3-trimethoxy-9-oxo-10-(2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 177117955) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is N-[1,2,3-trimethoxy-9-oxo-10-(2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1,2,3-trimethoxy-9-oxo-10-(2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 177117955
• Molecular Formula: C24H26N2O7
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.17
• IUPAC Name: N-[1,2,3-trimethoxy-9-oxo-10-(2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N3CCOC3=O)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C24H26N2O7/c1-13(27)25-17-7-5-14-11-20(30-2)22(31-3)23(32-4)21(14)15-6-8-18(19(28)12-16(15)17)26-9-10-33-24(26)29/h6,8,11-12,17H,5,7,9-10H2,1-4H3,(H,25,27)
• InChIKey: ILPSPKNNRPTIGW-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1,2,3-trimethoxy-9-oxo-10-(2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The IUPAC name of N-[1,2,3-trimethoxy-9-oxo-10-(2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 177117955) is N-[1,2,3-trimethoxy-9-oxo-10-(2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

What is the SMILES notation for N-[1,2,3-trimethoxy-9-oxo-10-(2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The canonical SMILES for N-[1,2,3-trimethoxy-9-oxo-10-(2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(N3CCOC3=O)c(=O)cc1C(NC(C)=O)CC2.

What is the InChIKey of N-[1,2,3-trimethoxy-9-oxo-10-(2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The InChIKey is ILPSPKNNRPTIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-13(27)25-17-7-5-14-11-20(30-2)22(31-3)23(32-4)21(14)15-6-8-18(19(28)12-16(15)17)26-9-10-33-24(26)29/h6,8,11-12,17H,5,7,9-10H2,1-4H3,(H,25,27).

What are the key properties of N-[1,2,3-trimethoxy-9-oxo-10-(2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

N-[1,2,3-trimethoxy-9-oxo-10-(2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 454.48 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,2,3-trimethoxy-9-oxo-10-(2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 177117955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).