(11R)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione

C25H24BrClN4O3 — CID 155302353

About (11R)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione

(11R)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione (PubChem CID 155302353) has the molecular formula C25H24BrClN4O3 and a molecular weight of 543.85 g/mol. Its IUPAC name is (11R)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione.

Molecular Properties

• Compound Name: (11R)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione
• PubChem CID: 155302353
• Molecular Formula: C25H24BrClN4O3
• Molecular Weight: 543.85 g/mol
• Exact Mass: 542.07
• IUPAC Name: (11R)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione
• SMILES: C[C@@H]1CN(Cc2ccccc2)C(=O)c2c3n(c(=O)n2C1)CCN(C(=O)c1ccc(Br)c(Cl)c1)C3
• InChI: InChI=1S/C25H24BrClN4O3/c1-16-12-29(14-17-5-3-2-4-6-17)24(33)22-21-15-28(9-10-30(21)25(34)31(22)13-16)23(32)18-7-8-19(26)20(27)11-18/h2-8,11,16H,9-10,12-15H2,1H3/t16-/m1/s1
• InChIKey: SSGGYNSDEZLCAL-MRXNPFEDSA-N
• XLogP: 4.01
• TPSA: 67.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.85
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11R)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione?

The IUPAC name of (11R)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione (CID 155302353) is (11R)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione.

What is the SMILES notation for (11R)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione?

The canonical SMILES for (11R)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione is C[C@@H]1CN(Cc2ccccc2)C(=O)c2c3n(c(=O)n2C1)CCN(C(=O)c1ccc(Br)c(Cl)c1)C3.

What is the InChIKey of (11R)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione?

The InChIKey is SSGGYNSDEZLCAL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24BrClN4O3/c1-16-12-29(14-17-5-3-2-4-6-17)24(33)22-21-15-28(9-10-30(21)25(34)31(22)13-16)23(32)18-7-8-19(26)20(27)11-18/h2-8,11,16H,9-10,12-15H2,1H3/t16-/m1/s1.

What are the key properties of (11R)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione?

(11R)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione has a molecular weight of 543.85 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione is sourced from PubChem (CID 155302353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).