(1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione

C20H18BrN3O3 — CID 125035473

IUPAC(1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3[C@@H]4[C@@H]3[C@H]2[C@]23C[C@@H](Br)[C@H](O)C[C@@]12[C@@H]43
InChIInChI=1S/C20H18BrN3O3/c21-9-6-19-14-11-12-13(11)16(20(14,19)7-10(9)25)24-18(27)22(8-4-2-1-3-5-8)17(26)23(24)15(12)19/h1-5,9-16,25H,6-7H2/t9-,10-,11+,12+,13+,14+,15+,16+,19-,20-/m1/s1
InChIKeyPPEJIKFWQLVNPP-OTLVIJGASA-N
MW428.29 g/mol
LogP1.31
Rot. Bonds1

About (1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione

(1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione (PubChem CID 125035473) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is (1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione.

Molecular Properties

Compound Name(1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione
PubChem CID125035473
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name(1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3[C@@H]4[C@@H]3[C@H]2[C@]23C[C@@H](Br)[C@H](O)C[C@@]12[C@@H]43
InChIInChI=1S/C20H18BrN3O3/c21-9-6-19-14-11-12-13(11)16(20(14,19)7-10(9)25)24-18(27)22(8-4-2-1-3-5-8)17(26)23(24)15(12)19/h1-5,9-16,25H,6-7H2/t9-,10-,11+,12+,13+,14+,15+,16+,19-,20-/m1/s1
InChIKeyPPEJIKFWQLVNPP-OTLVIJGASA-N
XLogP1.31
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione with MolForge

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Related Compounds

(1R,2R,4S,6R,8S,11R,12S,13R)-5,5-dibromo-16-phenyl-14,16,18-triazaoctacyclo[9.7.0.02,8.02,9.04,6.08,13.010,12.014,18]octadecane-15,17-dione
CID 98555810
(1R,2S,8R,11S,12R,13R)-16-phenyl-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione
CID 98555898
(1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione
CID 124779748
(1R,2S,7R,8R,9S,10S,11S,12R)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione
CID 119079011
(1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione
CID 119079360
15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione
CID 90482274
(1S,2R,8R,11R,12S,13S)-5-benzyl-16-phenyl-5,14,16,18-tetrazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione
CID 98556681
15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione
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CID 124788663
(1R,2R,10R,11R)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 100895798
(1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
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(1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone
CID 119079357

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione?
The IUPAC name of (1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione (CID 125035473) is (1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione.
What is the SMILES notation for (1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione?
The canonical SMILES for (1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione is O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3[C@@H]4[C@@H]3[C@H]2[C@]23C[C@@H](Br)[C@H](O)C[C@@]12[C@@H]43.
What is the InChIKey of (1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione?
The InChIKey is PPEJIKFWQLVNPP-OTLVIJGASA-N. The full InChI is InChI=1S/C20H18BrN3O3/c21-9-6-19-14-11-12-13(11)16(20(14,19)7-10(9)25)24-18(27)22(8-4-2-1-3-5-8)17(26)23(24)15(12)19/h1-5,9-16,25H,6-7H2/t9-,10-,11+,12+,13+,14+,15+,16+,19-,20-/m1/s1.
What are the key properties of (1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione?
(1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione has a molecular weight of 428.29 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione is sourced from PubChem (CID 125035473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).