ethyl 9-(4-bromophenyl)-7-oxo-2,4,8,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,11,13,15-hexaene-6-carboxylate

C21H16BrN5O3 — CID 135547450

IUPACethyl 9-(4-bromophenyl)-7-oxo-2,4,8,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,11,13,15-hexaene-6-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)C(c1ccc(Br)cc1)n1c(nc3ccccc31)N2
InChIInChI=1S/C21H16BrN5O3/c1-2-30-19(29)14-11-23-20-25-21-24-15-5-3-4-6-16(15)26(21)17(27(20)18(14)28)12-7-9-13(22)10-8-12/h3-11,17H,2H2,1H3,(H,23,24,25)
InChIKeyHIZIRHSQOZEKML-UHFFFAOYSA-N
MW466.30 g/mol
LogP3.68
Rot. Bonds3

About ethyl 9-(4-bromophenyl)-7-oxo-2,4,8,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,11,13,15-hexaene-6-carboxylate

ethyl 9-(4-bromophenyl)-7-oxo-2,4,8,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,11,13,15-hexaene-6-carboxylate (PubChem CID 135547450) has the molecular formula C21H16BrN5O3 and a molecular weight of 466.30 g/mol. Its IUPAC name is ethyl 9-(4-bromophenyl)-7-oxo-2,4,8,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,11,13,15-hexaene-6-carboxylate.

Molecular Properties

Compound Nameethyl 9-(4-bromophenyl)-7-oxo-2,4,8,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,11,13,15-hexaene-6-carboxylate
PubChem CID135547450
Molecular FormulaC21H16BrN5O3
Molecular Weight466.30 g/mol
Exact Mass465.04
IUPAC Nameethyl 9-(4-bromophenyl)-7-oxo-2,4,8,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,11,13,15-hexaene-6-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)C(c1ccc(Br)cc1)n1c(nc3ccccc31)N2
InChIInChI=1S/C21H16BrN5O3/c1-2-30-19(29)14-11-23-20-25-21-24-15-5-3-4-6-16(15)26(21)17(27(20)18(14)28)12-7-9-13(22)10-8-12/h3-11,17H,2H2,1H3,(H,23,24,25)
InChIKeyHIZIRHSQOZEKML-UHFFFAOYSA-N
XLogP3.68
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 9-(4-bromophenyl)-7-oxo-2,4,8,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,11,13,15-hexaene-6-carboxylate with MolForge

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Related Compounds

ethyl (4S)-4-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342766
ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093126
ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92693912
ethyl (3R,4R)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135934062
ethyl (3S,4S)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135934061
ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888691
ethyl 3-bromo-7-oxo-1-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 13216656
ethyl (4S)-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888615
ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135906122
ethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888660
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307568
ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888605

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(4-bromophenyl)-7-oxo-2,4,8,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,11,13,15-hexaene-6-carboxylate?
The IUPAC name of ethyl 9-(4-bromophenyl)-7-oxo-2,4,8,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,11,13,15-hexaene-6-carboxylate (CID 135547450) is ethyl 9-(4-bromophenyl)-7-oxo-2,4,8,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,11,13,15-hexaene-6-carboxylate.
What is the SMILES notation for ethyl 9-(4-bromophenyl)-7-oxo-2,4,8,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,11,13,15-hexaene-6-carboxylate?
The canonical SMILES for ethyl 9-(4-bromophenyl)-7-oxo-2,4,8,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,11,13,15-hexaene-6-carboxylate is CCOC(=O)c1cnc2n(c1=O)C(c1ccc(Br)cc1)n1c(nc3ccccc31)N2.
What is the InChIKey of ethyl 9-(4-bromophenyl)-7-oxo-2,4,8,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,11,13,15-hexaene-6-carboxylate?
The InChIKey is HIZIRHSQOZEKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O3/c1-2-30-19(29)14-11-23-20-25-21-24-15-5-3-4-6-16(15)26(21)17(27(20)18(14)28)12-7-9-13(22)10-8-12/h3-11,17H,2H2,1H3,(H,23,24,25).
What are the key properties of ethyl 9-(4-bromophenyl)-7-oxo-2,4,8,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,11,13,15-hexaene-6-carboxylate?
ethyl 9-(4-bromophenyl)-7-oxo-2,4,8,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,11,13,15-hexaene-6-carboxylate has a molecular weight of 466.30 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(4-bromophenyl)-7-oxo-2,4,8,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,11,13,15-hexaene-6-carboxylate is sourced from PubChem (CID 135547450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).