(7S)-7-acetamido-1,3-dimethoxy-N-methyl-9-oxo-2-(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalene-10-carboxamide

C23H26N2O6 — CID 164524083

About (7S)-7-acetamido-1,3-dimethoxy-N-methyl-9-oxo-2-(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalene-10-carboxamide

(7S)-7-acetamido-1,3-dimethoxy-N-methyl-9-oxo-2-(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalene-10-carboxamide (PubChem CID 164524083) has the molecular formula C23H26N2O6 and a molecular weight of 429.49 g/mol. Its IUPAC name is (7S)-7-acetamido-1,3-dimethoxy-N-methyl-9-oxo-2-(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalene-10-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-acetamido-1,3-dimethoxy-N-methyl-9-oxo-2-(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalene-10-carboxamide
• PubChem CID: 164524083
• Molecular Formula: C23H26N2O6
• Molecular Weight: 429.49 g/mol
• Exact Mass: 429.20
• IUPAC Name: (7S)-7-acetamido-1,3-dimethoxy-N-methyl-9-oxo-2-(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalene-10-carboxamide
• SMILES: [2H]C([2H])([2H])Oc1c(OC)cc2c(c1OC)-c1ccc(C(=O)NC)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C23H26N2O6/c1-12(26)25-17-9-6-13-10-19(29-3)21(30-4)22(31-5)20(13)14-7-8-15(23(28)24-2)18(27)11-16(14)17/h7-8,10-11,17H,6,9H2,1-5H3,(H,24,28)(H,25,26)/t17-/m0/s1/i4D3
• InChIKey: RRVVTGQRFNOBTM-NKUIMNHHSA-N
• XLogP: 2.22
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.49
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S)-7-acetamido-1,3-dimethoxy-N-methyl-9-oxo-2-(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalene-10-carboxamide?

The IUPAC name of (7S)-7-acetamido-1,3-dimethoxy-N-methyl-9-oxo-2-(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalene-10-carboxamide (CID 164524083) is (7S)-7-acetamido-1,3-dimethoxy-N-methyl-9-oxo-2-(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalene-10-carboxamide.

What is the SMILES notation for (7S)-7-acetamido-1,3-dimethoxy-N-methyl-9-oxo-2-(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalene-10-carboxamide?

The canonical SMILES for (7S)-7-acetamido-1,3-dimethoxy-N-methyl-9-oxo-2-(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalene-10-carboxamide is [2H]C([2H])([2H])Oc1c(OC)cc2c(c1OC)-c1ccc(C(=O)NC)c(=O)cc1[C@@H](NC(C)=O)CC2.

What is the InChIKey of (7S)-7-acetamido-1,3-dimethoxy-N-methyl-9-oxo-2-(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalene-10-carboxamide?

The InChIKey is RRVVTGQRFNOBTM-NKUIMNHHSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-12(26)25-17-9-6-13-10-19(29-3)21(30-4)22(31-5)20(13)14-7-8-15(23(28)24-2)18(27)11-16(14)17/h7-8,10-11,17H,6,9H2,1-5H3,(H,24,28)(H,25,26)/t17-/m0/s1/i4D3.

What are the key properties of (7S)-7-acetamido-1,3-dimethoxy-N-methyl-9-oxo-2-(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalene-10-carboxamide?

(7S)-7-acetamido-1,3-dimethoxy-N-methyl-9-oxo-2-(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalene-10-carboxamide has a molecular weight of 429.49 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-acetamido-1,3-dimethoxy-N-methyl-9-oxo-2-(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalene-10-carboxamide is sourced from PubChem (CID 164524083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).