ditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate

C25H28BrN3O6 — CID 167483637

IUPACditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)c2c(oc3ccc4nc(Br)ccc4c23)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H28BrN3O6/c1-13-12-28(22(31)34-24(2,3)4)19-18-14-8-11-17(26)27-15(14)9-10-16(18)33-20(19)21(30)29(13)23(32)35-25(5,6)7/h8-11,13H,12H2,1-7H3/t13-/m1/s1
InChIKeyFPWPWOSXLADORU-CYBMUJFWSA-N
MW546.42 g/mol
LogP6.26
Rot. Bonds

About ditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate

ditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate (PubChem CID 167483637) has the molecular formula C25H28BrN3O6 and a molecular weight of 546.42 g/mol. Its IUPAC name is ditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate
PubChem CID167483637
Molecular FormulaC25H28BrN3O6
Molecular Weight546.42 g/mol
Exact Mass545.12
IUPAC Nameditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)c2c(oc3ccc4nc(Br)ccc4c23)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H28BrN3O6/c1-13-12-28(22(31)34-24(2,3)4)19-18-14-8-11-17(26)27-15(14)9-10-16(18)33-20(19)21(30)29(13)23(32)35-25(5,6)7/h8-11,13H,12H2,1-7H3/t13-/m1/s1
InChIKeyFPWPWOSXLADORU-CYBMUJFWSA-N
XLogP6.26
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.42
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate?
The IUPAC name of ditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate (CID 167483637) is ditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate.
What is the SMILES notation for ditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate?
The canonical SMILES for ditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)c2c(oc3ccc4nc(Br)ccc4c23)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate?
The InChIKey is FPWPWOSXLADORU-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H28BrN3O6/c1-13-12-28(22(31)34-24(2,3)4)19-18-14-8-11-17(26)27-15(14)9-10-16(18)33-20(19)21(30)29(13)23(32)35-25(5,6)7/h8-11,13H,12H2,1-7H3/t13-/m1/s1.
What are the key properties of ditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate?
ditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate has a molecular weight of 546.42 g/mol, XLogP of 6.26, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate is sourced from PubChem (CID 167483637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).