(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

C21H17Br2N3O2 — CID 98555810

IUPAC(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
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1[C@@H]3C4C5[C@@]16C[C@H]1[C@@H](C[C@]56[C@H]2[C@@H]43)C1(Br)Br
InChIInChI=1S/C21H17Br2N3O2/c22-21(23)9-6-19-14-11-12-13(11)16(20(14,19)7-10(9)21)26-18(28)24(8-4-2-1-3-5-8)17(27)25(26)15(12)19/h1-5,9-16H,6-7H2/t9-,10+,11?,12+,13-,14?,15-,16-,19-,20+/m1/s1
InChIKeyKDSIPDSSIYSVPH-MDHPIYHGSA-N
MW503.19 g/mol
LogP2.91
Rot. Bonds1

About (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

(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 (PubChem CID 98555810) has the molecular formula C21H17Br2N3O2 and a molecular weight of 503.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98555810
Molecular FormulaC21H17Br2N3O2
Molecular Weight503.19 g/mol
Exact Mass500.97
IUPAC Name(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
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1[C@@H]3C4C5[C@@]16C[C@H]1[C@@H](C[C@]56[C@H]2[C@@H]43)C1(Br)Br
InChIInChI=1S/C21H17Br2N3O2/c22-21(23)9-6-19-14-11-12-13(11)16(20(14,19)7-10(9)21)26-18(28)24(8-4-2-1-3-5-8)17(27)25(26)15(12)19/h1-5,9-16H,6-7H2/t9-,10+,11?,12+,13-,14?,15-,16-,19-,20+/m1/s1
InChIKeyKDSIPDSSIYSVPH-MDHPIYHGSA-N
XLogP2.91
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.19
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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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(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
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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
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CID 119079357
[(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate
CID 98556680

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1[C@@H]3C4C5[C@@]16C[C@H]1[C@@H](C[C@]56[C@H]2[C@@H]43)C1(Br)Br.
What is the InChIKey of (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?
The InChIKey is KDSIPDSSIYSVPH-MDHPIYHGSA-N. The full InChI is InChI=1S/C21H17Br2N3O2/c22-21(23)9-6-19-14-11-12-13(11)16(20(14,19)7-10(9)21)26-18(28)24(8-4-2-1-3-5-8)17(27)25(26)15(12)19/h1-5,9-16H,6-7H2/t9-,10+,11?,12+,13-,14?,15-,16-,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 503.19 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98555810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).