dimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate

C25H15BrN2O6 — CID 11203166

IUPACdimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccc3c(n2c1C(=O)c1ccc(Br)cc1)-c1ncccc1C3=O
InChIInChI=1S/C25H15BrN2O6/c1-33-24(31)17-16-10-9-15-20(19-14(23(15)30)4-3-11-27-19)28(16)21(18(17)25(32)34-2)22(29)12-5-7-13(26)8-6-12/h3-11H,1-2H3
InChIKeyLMZWEJWANVUIPZ-UHFFFAOYSA-N
MW519.31 g/mol
LogP4.11
Rot. Bonds4

About dimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate

dimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate (PubChem CID 11203166) has the molecular formula C25H15BrN2O6 and a molecular weight of 519.31 g/mol. Its IUPAC name is dimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate
PubChem CID11203166
Molecular FormulaC25H15BrN2O6
Molecular Weight519.31 g/mol
Exact Mass518.01
IUPAC Namedimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccc3c(n2c1C(=O)c1ccc(Br)cc1)-c1ncccc1C3=O
InChIInChI=1S/C25H15BrN2O6/c1-33-24(31)17-16-10-9-15-20(19-14(23(15)30)4-3-11-27-19)28(16)21(18(17)25(32)34-2)22(29)12-5-7-13(26)8-6-12/h3-11H,1-2H3
InChIKeyLMZWEJWANVUIPZ-UHFFFAOYSA-N
XLogP4.11
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.31
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate
CID 102503087
dimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 15482593
dimethyl 1-benzoylpyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 44612996
dimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
CID 3462018
dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate
CID 45051095
dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 170941533
dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate
CID 3699630
methyl 2-(4-bromo-2-methoxyphenyl)pyridine-3-carboxylate
CID 177204669
diethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
CID 45051509
dimethyl 7-benzoyl-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 11451009
methyl 4-(7-bromoquinoline-8-carbonyl)benzoate
CID 175153769
dimethyl 1-(4-fluorobenzoyl)-5-methylpyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 983216

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate (CID 11203166) is dimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate is COC(=O)c1c(C(=O)OC)c2ccc3c(n2c1C(=O)c1ccc(Br)cc1)-c1ncccc1C3=O.
What is the InChIKey of dimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate?
The InChIKey is LMZWEJWANVUIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrN2O6/c1-33-24(31)17-16-10-9-15-20(19-14(23(15)30)4-3-11-27-19)28(16)21(18(17)25(32)34-2)22(29)12-5-7-13(26)8-6-12/h3-11H,1-2H3.
What are the key properties of dimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate?
dimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate has a molecular weight of 519.31 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate is sourced from PubChem (CID 11203166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).