8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide

C26H28BrN3O4 — CID 129138689

About 8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide

8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide (PubChem CID 129138689) has the molecular formula C26H28BrN3O4 and a molecular weight of 526.43 g/mol. Its IUPAC name is 8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide.

Molecular Properties

• Compound Name: 8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide
• PubChem CID: 129138689
• Molecular Formula: C26H28BrN3O4
• Molecular Weight: 526.43 g/mol
• Exact Mass: 525.13
• IUPAC Name: 8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide
• SMILES: CC(C)n1cc2c(n1)C1(O)C(O)C(C(=O)N(C)C)C(c3ccccc3)C1(c1ccc(Br)cc1)O2
• InChI: InChI=1S/C26H28BrN3O4/c1-15(2)30-14-19-22(28-30)25(33)23(31)20(24(32)29(3)4)21(16-8-6-5-7-9-16)26(25,34-19)17-10-12-18(27)13-11-17/h5-15,20-21,23,31,33H,1-4H3
• InChIKey: XZTAIBHJICBXGA-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 87.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide?

The IUPAC name of 8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide (CID 129138689) is 8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide.

What is the SMILES notation for 8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide?

The canonical SMILES for 8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide is CC(C)n1cc2c(n1)C1(O)C(O)C(C(=O)N(C)C)C(c3ccccc3)C1(c1ccc(Br)cc1)O2.

What is the InChIKey of 8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide?

The InChIKey is XZTAIBHJICBXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O4/c1-15(2)30-14-19-22(28-30)25(33)23(31)20(24(32)29(3)4)21(16-8-6-5-7-9-16)26(25,34-19)17-10-12-18(27)13-11-17/h5-15,20-21,23,31,33H,1-4H3.

What are the key properties of 8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide?

8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide has a molecular weight of 526.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide is sourced from PubChem (CID 129138689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).