(1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C25H22N2O5 — CID 51666082

About (1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 51666082) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

• Compound Name: (1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• PubChem CID: 51666082
• Molecular Formula: C25H22N2O5
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.15
• IUPAC Name: (1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• SMILES: COc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@@H]23)[C@H]2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]42)cc1
• InChI: InChI=1S/C25H22N2O5/c1-12(28)13-3-7-15(8-4-13)27-24(29)19-17-11-18(20(19)25(27)30)23-21(17)22(26-32-23)14-5-9-16(31-2)10-6-14/h3-10,17-21,23H,11H2,1-2H3/t17-,18+,19-,20+,21+,23-/m1/s1
• InChIKey: SGFCGXPPKHOTIJ-IBYACTMASA-N
• XLogP: 3.07
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The IUPAC name of (1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 51666082) is (1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

What is the SMILES notation for (1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The canonical SMILES for (1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is COc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@@H]23)[C@H]2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]42)cc1.

What is the InChIKey of (1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The InChIKey is SGFCGXPPKHOTIJ-IBYACTMASA-N. The full InChI is InChI=1S/C25H22N2O5/c1-12(28)13-3-7-15(8-4-13)27-24(29)19-17-11-18(20(19)25(27)30)23-21(17)22(26-32-23)14-5-9-16(31-2)10-6-14/h3-10,17-21,23H,11H2,1-2H3/t17-,18+,19-,20+,21+,23-/m1/s1.

What are the key properties of (1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

(1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 430.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 51666082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).