(2R,8S)-2-(4-bromophenyl)-6-[(2S)-butan-2-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C24H24BrN3O2 — CID 25427196

IUPAC(2R,8S)-2-(4-bromophenyl)-6-[(2S)-butan-2-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC[C@H](C)N1CC(=O)N2[C@H](c3ccc(Br)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIInChI=1S/C24H24BrN3O2/c1-3-14(2)27-13-21(29)28-20(24(27)30)12-18-17-6-4-5-7-19(17)26-22(18)23(28)15-8-10-16(25)11-9-15/h4-11,14,20,23,26H,3,12-13H2,1-2H3/t14-,20-,23+/m0/s1
InChIKeyCDXWRRZCXWBXLB-MHALITNNSA-N
MW466.38 g/mol
LogP4.41
Rot. Bonds3

About (2R,8S)-2-(4-bromophenyl)-6-[(2S)-butan-2-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8S)-2-(4-bromophenyl)-6-[(2S)-butan-2-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 25427196) has the molecular formula C24H24BrN3O2 and a molecular weight of 466.38 g/mol. Its IUPAC name is (2R,8S)-2-(4-bromophenyl)-6-[(2S)-butan-2-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(2R,8S)-2-(4-bromophenyl)-6-[(2S)-butan-2-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID25427196
Molecular FormulaC24H24BrN3O2
Molecular Weight466.38 g/mol
Exact Mass465.11
IUPAC Name(2R,8S)-2-(4-bromophenyl)-6-[(2S)-butan-2-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC[C@H](C)N1CC(=O)N2[C@H](c3ccc(Br)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIInChI=1S/C24H24BrN3O2/c1-3-14(2)27-13-21(29)28-20(24(27)30)12-18-17-6-4-5-7-19(17)26-22(18)23(28)15-8-10-16(25)11-9-15/h4-11,14,20,23,26H,3,12-13H2,1-2H3/t14-,20-,23+/m0/s1
InChIKeyCDXWRRZCXWBXLB-MHALITNNSA-N
XLogP4.41
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,8S)-2-(4-ethylphenyl)-6-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 70162522
(2R,8S)-2-(4-bromophenyl)-6-tert-butyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 71534627
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22941405
6-butyl-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4318245
2-(4-methylphenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803518
(2S,8S)-2-[4-(dimethylamino)phenyl]-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 70165383
(2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 169491186
(2R,8R)-2-(4-hydroxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 175673434
2-(4-methoxyphenyl)-6-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4653311
6-amino-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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(8R)-6-hexyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639217
(8R)-6-pentyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639246

Frequently Asked Questions

What is the IUPAC name of (2R,8S)-2-(4-bromophenyl)-6-[(2S)-butan-2-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (2R,8S)-2-(4-bromophenyl)-6-[(2S)-butan-2-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 25427196) is (2R,8S)-2-(4-bromophenyl)-6-[(2S)-butan-2-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (2R,8S)-2-(4-bromophenyl)-6-[(2S)-butan-2-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (2R,8S)-2-(4-bromophenyl)-6-[(2S)-butan-2-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CC[C@H](C)N1CC(=O)N2[C@H](c3ccc(Br)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O.
What is the InChIKey of (2R,8S)-2-(4-bromophenyl)-6-[(2S)-butan-2-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is CDXWRRZCXWBXLB-MHALITNNSA-N. The full InChI is InChI=1S/C24H24BrN3O2/c1-3-14(2)27-13-21(29)28-20(24(27)30)12-18-17-6-4-5-7-19(17)26-22(18)23(28)15-8-10-16(25)11-9-15/h4-11,14,20,23,26H,3,12-13H2,1-2H3/t14-,20-,23+/m0/s1.
What are the key properties of (2R,8S)-2-(4-bromophenyl)-6-[(2S)-butan-2-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2R,8S)-2-(4-bromophenyl)-6-[(2S)-butan-2-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 466.38 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S)-2-(4-bromophenyl)-6-[(2S)-butan-2-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 25427196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).