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

C26H18Cl2N2O3 — CID 124786565

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

(1R,2S,6R,7S,8R,12R)-5-(2,4-dichlorophenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 124786565) has the molecular formula C26H18Cl2N2O3 and a molecular weight of 477.35 g/mol. Its IUPAC name is (1R,2S,6R,7S,8R,12R)-5-(2,4-dichlorophenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

• Compound Name: (1R,2S,6R,7S,8R,12R)-5-(2,4-dichlorophenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• PubChem CID: 124786565
• Molecular Formula: C26H18Cl2N2O3
• Molecular Weight: 477.35 g/mol
• Exact Mass: 476.07
• IUPAC Name: (1R,2S,6R,7S,8R,12R)-5-(2,4-dichlorophenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• SMILES: O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]4ON=C(c5ccc(Cl)cc5Cl)[C@@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1
• InChI: InChI=1S/C26H18Cl2N2O3/c27-14-6-8-16(19(28)10-14)23-22-17-11-18(24(22)33-29-23)21-20(17)25(31)30(26(21)32)15-7-5-12-3-1-2-4-13(12)9-15/h1-10,17-18,20-22,24H,11H2/t17-,18-,20-,21-,22-,24+/m1/s1
• InChIKey: UKVDKEJGRSWNGK-JJKZNBGVSA-N
• XLogP: 5.32
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.35
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,2S,6R,7S,8R,12R)-5-(2,4-dichlorophenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 124786565) is (1R,2S,6R,7S,8R,12R)-5-(2,4-dichlorophenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

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

The canonical SMILES for (1R,2S,6R,7S,8R,12R)-5-(2,4-dichlorophenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]4ON=C(c5ccc(Cl)cc5Cl)[C@@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1.

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

The InChIKey is UKVDKEJGRSWNGK-JJKZNBGVSA-N. The full InChI is InChI=1S/C26H18Cl2N2O3/c27-14-6-8-16(19(28)10-14)23-22-17-11-18(24(22)33-29-23)21-20(17)25(31)30(26(21)32)15-7-5-12-3-1-2-4-13(12)9-15/h1-10,17-18,20-22,24H,11H2/t17-,18-,20-,21-,22-,24+/m1/s1.

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

(1R,2S,6R,7S,8R,12R)-5-(2,4-dichlorophenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 477.35 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R,7S,8R,12R)-5-(2,4-dichlorophenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 124786565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).