ethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate

C29H27BrN2O3 — CID 162425570

IUPACethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate
SMILESCCOC(=O)c1c(Br)c2c(n1Cc1ccc(C)cc1)-c1[nH]c(=O)c(-c3ccccc3)cc1CCC2
InChIInChI=1S/C29H27BrN2O3/c1-3-35-29(34)27-24(30)22-11-7-10-21-16-23(20-8-5-4-6-9-20)28(33)31-25(21)26(22)32(27)17-19-14-12-18(2)13-15-19/h4-6,8-9,12-16H,3,7,10-11,17H2,1-2H3,(H,31,33)
InChIKeyOBDJJUKXCOPGRY-UHFFFAOYSA-N
MW531.45 g/mol
LogP6.30
Rot. Bonds5

About ethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate

ethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate (PubChem CID 162425570) has the molecular formula C29H27BrN2O3 and a molecular weight of 531.45 g/mol. Its IUPAC name is ethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate
PubChem CID162425570
Molecular FormulaC29H27BrN2O3
Molecular Weight531.45 g/mol
Exact Mass530.12
IUPAC Nameethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate
SMILESCCOC(=O)c1c(Br)c2c(n1Cc1ccc(C)cc1)-c1[nH]c(=O)c(-c3ccccc3)cc1CCC2
InChIInChI=1S/C29H27BrN2O3/c1-3-35-29(34)27-24(30)22-11-7-10-21-16-23(20-8-5-4-6-9-20)28(33)31-25(21)26(22)32(27)17-19-14-12-18(2)13-15-19/h4-6,8-9,12-16H,3,7,10-11,17H2,1-2H3,(H,31,33)
InChIKeyOBDJJUKXCOPGRY-UHFFFAOYSA-N
XLogP6.30
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate (CID 162425570) is ethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate is CCOC(=O)c1c(Br)c2c(n1Cc1ccc(C)cc1)-c1[nH]c(=O)c(-c3ccccc3)cc1CCC2.
What is the InChIKey of ethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate?
The InChIKey is OBDJJUKXCOPGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN2O3/c1-3-35-29(34)27-24(30)22-11-7-10-21-16-23(20-8-5-4-6-9-20)28(33)31-25(21)26(22)32(27)17-19-14-12-18(2)13-15-19/h4-6,8-9,12-16H,3,7,10-11,17H2,1-2H3,(H,31,33).
What are the key properties of ethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate?
ethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate has a molecular weight of 531.45 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate is sourced from PubChem (CID 162425570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).