(10R,15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C26H20ClN3O2 — CID 40872331

About (10R,15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

(10R,15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 40872331) has the molecular formula C26H20ClN3O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is (10R,15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10R,15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• PubChem CID: 40872331
• Molecular Formula: C26H20ClN3O2
• Molecular Weight: 441.92 g/mol
• Exact Mass: 441.12
• IUPAC Name: (10R,15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• SMILES: Cc1cccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4cccc(Cl)c4)N3C2=O)c1
• InChI: InChI=1S/C26H20ClN3O2/c1-15-6-4-9-18(12-15)29-25(31)22-14-20-19-10-2-3-11-21(19)28-23(20)24(30(22)26(29)32)16-7-5-8-17(27)13-16/h2-13,22,24,28H,14H2,1H3/t22-,24+/m0/s1
• InChIKey: XTRARPMVPVDXHB-LADGPHEKSA-N
• XLogP: 5.61
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.92
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

The IUPAC name of (10R,15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 40872331) is (10R,15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

What is the SMILES notation for (10R,15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

The canonical SMILES for (10R,15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is Cc1cccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4cccc(Cl)c4)N3C2=O)c1.

What is the InChIKey of (10R,15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

The InChIKey is XTRARPMVPVDXHB-LADGPHEKSA-N. The full InChI is InChI=1S/C26H20ClN3O2/c1-15-6-4-9-18(12-15)29-25(31)22-14-20-19-10-2-3-11-21(19)28-23(20)24(30(22)26(29)32)16-7-5-8-17(27)13-16/h2-13,22,24,28H,14H2,1H3/t22-,24+/m0/s1.

What are the key properties of (10R,15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

(10R,15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 441.92 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 40872331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).