(10R,11S,15S,16S)-13-(3,5-dichlorophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C28H20Cl2N2O4 — CID 51452783

About (10R,11S,15S,16S)-13-(3,5-dichlorophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11S,15S,16S)-13-(3,5-dichlorophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 51452783) has the molecular formula C28H20Cl2N2O4 and a molecular weight of 519.38 g/mol. Its IUPAC name is (10R,11S,15S,16S)-13-(3,5-dichlorophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10R,11S,15S,16S)-13-(3,5-dichlorophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 51452783
• Molecular Formula: C28H20Cl2N2O4
• Molecular Weight: 519.38 g/mol
• Exact Mass: 518.08
• IUPAC Name: (10R,11S,15S,16S)-13-(3,5-dichlorophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1
• InChI: InChI=1S/C28H20Cl2N2O4/c1-36-20-9-6-16(7-10-20)26(33)25-24-23(22-11-8-15-4-2-3-5-21(15)32(22)25)27(34)31(28(24)35)19-13-17(29)12-18(30)14-19/h2-14,22-25H,1H3/t22-,23-,24+,25+/m1/s1
• InChIKey: HALJDKGQJZICRY-NGSHPTGOSA-N
• XLogP: 5.27
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.38
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,11S,15S,16S)-13-(3,5-dichlorophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of (10R,11S,15S,16S)-13-(3,5-dichlorophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 51452783) is (10R,11S,15S,16S)-13-(3,5-dichlorophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

What is the SMILES notation for (10R,11S,15S,16S)-13-(3,5-dichlorophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for (10R,11S,15S,16S)-13-(3,5-dichlorophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1.

What is the InChIKey of (10R,11S,15S,16S)-13-(3,5-dichlorophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The InChIKey is HALJDKGQJZICRY-NGSHPTGOSA-N. The full InChI is InChI=1S/C28H20Cl2N2O4/c1-36-20-9-6-16(7-10-20)26(33)25-24-23(22-11-8-15-4-2-3-5-21(15)32(22)25)27(34)31(28(24)35)19-13-17(29)12-18(30)14-19/h2-14,22-25H,1H3/t22-,23-,24+,25+/m1/s1.

What are the key properties of (10R,11S,15S,16S)-13-(3,5-dichlorophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

(10R,11S,15S,16S)-13-(3,5-dichlorophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 519.38 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11S,15S,16S)-13-(3,5-dichlorophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 51452783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).