methyl 16-bromo-10,12-dioxo-11-phenyl-9,11,13-triazatetracyclo[6.5.2.12,7.09,13]hexadeca-2,4,6,14-tetraene-16-carboxylate

C21H16BrN3O4 — CID 90487329

IUPACmethyl 16-bromo-10,12-dioxo-11-phenyl-9,11,13-triazatetracyclo[6.5.2.12,7.09,13]hexadeca-2,4,6,14-tetraene-16-carboxylate
SMILESCOC(=O)C1(Br)C2=CC=CC=C1C1C=CC2n2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C21H16BrN3O4/c1-29-18(26)21(22)14-9-5-6-10-15(21)17-12-11-16(14)24-19(27)23(20(28)25(17)24)13-7-3-2-4-8-13/h2-12,16-17H,1H3
InChIKeyOUOPOONLCFPQQU-UHFFFAOYSA-N
MW454.28 g/mol
LogP2.20
Rot. Bonds2

About methyl 16-bromo-10,12-dioxo-11-phenyl-9,11,13-triazatetracyclo[6.5.2.12,7.09,13]hexadeca-2,4,6,14-tetraene-16-carboxylate

methyl 16-bromo-10,12-dioxo-11-phenyl-9,11,13-triazatetracyclo[6.5.2.12,7.09,13]hexadeca-2,4,6,14-tetraene-16-carboxylate (PubChem CID 90487329) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is methyl 16-bromo-10,12-dioxo-11-phenyl-9,11,13-triazatetracyclo[6.5.2.12,7.09,13]hexadeca-2,4,6,14-tetraene-16-carboxylate.

Molecular Properties

Compound Namemethyl 16-bromo-10,12-dioxo-11-phenyl-9,11,13-triazatetracyclo[6.5.2.12,7.09,13]hexadeca-2,4,6,14-tetraene-16-carboxylate
PubChem CID90487329
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC Namemethyl 16-bromo-10,12-dioxo-11-phenyl-9,11,13-triazatetracyclo[6.5.2.12,7.09,13]hexadeca-2,4,6,14-tetraene-16-carboxylate
SMILESCOC(=O)C1(Br)C2=CC=CC=C1C1C=CC2n2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C21H16BrN3O4/c1-29-18(26)21(22)14-9-5-6-10-15(21)17-12-11-16(14)24-19(27)23(20(28)25(17)24)13-7-3-2-4-8-13/h2-12,16-17H,1H3
InChIKeyOUOPOONLCFPQQU-UHFFFAOYSA-N
XLogP2.20
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 16-bromo-10,12-dioxo-11-phenyl-9,11,13-triazatetracyclo[6.5.2.12,7.09,13]hexadeca-2,4,6,14-tetraene-16-carboxylate with MolForge

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Related Compounds

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(1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
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(1S,7S,8R,11R)-8,9,10,11-tetramethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98163682
methyl 3-hydroxy-2-oxo-1,4-diphenylazetidine-3-carboxylate
CID 102070722
(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione
CID 5383412
(1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 138968894
(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
CID 98163811
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
methyl (1S,2R,6S,7R)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 101099996
1,3-dimethyl-5-phenyl-1,3,5-triazinane-2,4,6-trione
CID 15555687
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CID 134839740

Frequently Asked Questions

What is the IUPAC name of methyl 16-bromo-10,12-dioxo-11-phenyl-9,11,13-triazatetracyclo[6.5.2.12,7.09,13]hexadeca-2,4,6,14-tetraene-16-carboxylate?
The IUPAC name of methyl 16-bromo-10,12-dioxo-11-phenyl-9,11,13-triazatetracyclo[6.5.2.12,7.09,13]hexadeca-2,4,6,14-tetraene-16-carboxylate (CID 90487329) is methyl 16-bromo-10,12-dioxo-11-phenyl-9,11,13-triazatetracyclo[6.5.2.12,7.09,13]hexadeca-2,4,6,14-tetraene-16-carboxylate.
What is the SMILES notation for methyl 16-bromo-10,12-dioxo-11-phenyl-9,11,13-triazatetracyclo[6.5.2.12,7.09,13]hexadeca-2,4,6,14-tetraene-16-carboxylate?
The canonical SMILES for methyl 16-bromo-10,12-dioxo-11-phenyl-9,11,13-triazatetracyclo[6.5.2.12,7.09,13]hexadeca-2,4,6,14-tetraene-16-carboxylate is COC(=O)C1(Br)C2=CC=CC=C1C1C=CC2n2c(=O)n(-c3ccccc3)c(=O)n21.
What is the InChIKey of methyl 16-bromo-10,12-dioxo-11-phenyl-9,11,13-triazatetracyclo[6.5.2.12,7.09,13]hexadeca-2,4,6,14-tetraene-16-carboxylate?
The InChIKey is OUOPOONLCFPQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O4/c1-29-18(26)21(22)14-9-5-6-10-15(21)17-12-11-16(14)24-19(27)23(20(28)25(17)24)13-7-3-2-4-8-13/h2-12,16-17H,1H3.
What are the key properties of methyl 16-bromo-10,12-dioxo-11-phenyl-9,11,13-triazatetracyclo[6.5.2.12,7.09,13]hexadeca-2,4,6,14-tetraene-16-carboxylate?
methyl 16-bromo-10,12-dioxo-11-phenyl-9,11,13-triazatetracyclo[6.5.2.12,7.09,13]hexadeca-2,4,6,14-tetraene-16-carboxylate has a molecular weight of 454.28 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-bromo-10,12-dioxo-11-phenyl-9,11,13-triazatetracyclo[6.5.2.12,7.09,13]hexadeca-2,4,6,14-tetraene-16-carboxylate is sourced from PubChem (CID 90487329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).