(1S,2R,6R,7S,8R,12S)-10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C22H17ClN2O5 — CID 16680193

About (1S,2R,6R,7S,8R,12S)-10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2R,6R,7S,8R,12S)-10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 16680193) has the molecular formula C22H17ClN2O5 and a molecular weight of 424.84 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,12S)-10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

• Compound Name: (1S,2R,6R,7S,8R,12S)-10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• PubChem CID: 16680193
• Molecular Formula: C22H17ClN2O5
• Molecular Weight: 424.84 g/mol
• Exact Mass: 424.08
• IUPAC Name: (1S,2R,6R,7S,8R,12S)-10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,13-dioxa-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]4O[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]42)cc1
• InChI: InChI=1S/C22H17ClN2O5/c1-28-13-8-2-10(3-9-13)17-16-18-14-15(19(29-18)20(16)30-24-17)22(27)25(21(14)26)12-6-4-11(23)5-7-12/h2-9,14-16,18-20H,1H3/t14-,15+,16-,18-,19+,20-/m1/s1
• InChIKey: ORBVHBKQDKTZIE-HEMOKCEJSA-N
• XLogP: 2.65
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.84
LogP ≤ 5	2.65
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,6R,7S,8R,12S)-10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The IUPAC name of (1S,2R,6R,7S,8R,12S)-10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 16680193) is (1S,2R,6R,7S,8R,12S)-10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

What is the SMILES notation for (1S,2R,6R,7S,8R,12S)-10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The canonical SMILES for (1S,2R,6R,7S,8R,12S)-10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,13-dioxa-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]4O[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]42)cc1.

What is the InChIKey of (1S,2R,6R,7S,8R,12S)-10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The InChIKey is ORBVHBKQDKTZIE-HEMOKCEJSA-N. The full InChI is InChI=1S/C22H17ClN2O5/c1-28-13-8-2-10(3-9-13)17-16-18-14-15(19(29-18)20(16)30-24-17)22(27)25(21(14)26)12-6-4-11(23)5-7-12/h2-9,14-16,18-20H,1H3/t14-,15+,16-,18-,19+,20-/m1/s1.

What are the key properties of (1S,2R,6R,7S,8R,12S)-10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

(1S,2R,6R,7S,8R,12S)-10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 424.84 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7S,8R,12S)-10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 16680193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).