(10R,15R)-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 118723432

IUPAC(10R,15R)-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
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C(=O)N1Cc1ccc(Br)cc1
InChIInChI=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-/m1/s1
InChIKeyKXUSWSQJFQRRSZ-ISKFKSNPSA-N
MW502.37 g/mol
LogP5.11
Rot. Bonds3

About (10R,15R)-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,15R)-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 118723432) has the molecular formula C26H20BrN3O3 and a molecular weight of 502.37 g/mol. Its IUPAC name is (10R,15R)-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,15R)-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 CID118723432
Molecular FormulaC26H20BrN3O3
Molecular Weight502.37 g/mol
Exact Mass501.07
IUPAC Name(10R,15R)-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
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C(=O)N1Cc1ccc(Br)cc1
InChIInChI=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-/m1/s1
InChIKeyKXUSWSQJFQRRSZ-ISKFKSNPSA-N
XLogP5.11
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.37
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10R,15R)-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,15R)-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 118723432) is (10R,15R)-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,15R)-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,15R)-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,15R)-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-ISKFKSNPSA-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-/m1/s1.
What are the key properties of (10R,15R)-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,15R)-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,15R)-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 118723432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).