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

C26H20BrN3O3 — CID 118723439

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

(10R,15S)-13-[(4-bromophenyl)methyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 118723439) has the molecular formula C26H20BrN3O3 and a molecular weight of 502.37 g/mol. Its IUPAC name is (10R,15S)-13-[(4-bromophenyl)methyl]-10-(3-hydroxyphenyl)-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)-13-[(4-bromophenyl)methyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• PubChem CID: 118723439
• Molecular Formula: C26H20BrN3O3
• Molecular Weight: 502.37 g/mol
• Exact Mass: 501.07
• IUPAC Name: (10R,15S)-13-[(4-bromophenyl)methyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• SMILES: O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C(=O)N1Cc1ccc(Br)cc1
• InChI: InChI=1S/C26H20BrN3O3/c27-17-10-8-15(9-11-17)14-29-25(32)22-13-20-19-6-1-2-7-21(19)28-23(20)24(30(22)26(29)33)16-4-3-5-18(31)12-16/h1-12,22,24,28,31H,13-14H2/t22-,24+/m0/s1
• InChIKey: KXUSWSQJFQRRSZ-LADGPHEKSA-N
• XLogP: 5.11
• TPSA: 76.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.37
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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)-13-[(4-bromophenyl)methyl]-10-(3-hydroxyphenyl)-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)-13-[(4-bromophenyl)methyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 118723439) is (10R,15S)-13-[(4-bromophenyl)methyl]-10-(3-hydroxyphenyl)-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)-13-[(4-bromophenyl)methyl]-10-(3-hydroxyphenyl)-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)-13-[(4-bromophenyl)methyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C(=O)N1Cc1ccc(Br)cc1.

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

The InChIKey is KXUSWSQJFQRRSZ-LADGPHEKSA-N. The full InChI is InChI=1S/C26H20BrN3O3/c27-17-10-8-15(9-11-17)14-29-25(32)22-13-20-19-6-1-2-7-21(19)28-23(20)24(30(22)26(29)33)16-4-3-5-18(31)12-16/h1-12,22,24,28,31H,13-14H2/t22-,24+/m0/s1.

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

(10R,15S)-13-[(4-bromophenyl)methyl]-10-(3-hydroxyphenyl)-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 502.37 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,15S)-13-[(4-bromophenyl)methyl]-10-(3-hydroxyphenyl)-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 118723439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).