(1S,9R)-11-[[3-(4-bromophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C28H22BrF3N2O4 — CID 95399223

About (1S,9R)-11-[[3-(4-bromophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[[3-(4-bromophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 95399223) has the molecular formula C28H22BrF3N2O4 and a molecular weight of 587.39 g/mol. Its IUPAC name is (1S,9R)-11-[[3-(4-bromophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9R)-11-[[3-(4-bromophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 95399223
• Molecular Formula: C28H22BrF3N2O4
• Molecular Weight: 587.39 g/mol
• Exact Mass: 586.07
• IUPAC Name: (1S,9R)-11-[[3-(4-bromophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1c(-c2ccc(Br)cc2)c(C(F)(F)F)oc2c(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(O)ccc12
• InChI: InChI=1S/C28H22BrF3N2O4/c29-18-6-4-16(5-7-18)24-25(37)19-8-9-22(35)20(26(19)38-27(24)28(30,31)32)14-33-11-15-10-17(13-33)21-2-1-3-23(36)34(21)12-15/h1-9,15,17,35H,10-14H2/t15-,17+/m1/s1
• InChIKey: TVXDDMAUYWVDHE-WBVHZDCISA-N
• XLogP: 5.73
• TPSA: 75.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.39
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[[3-(4-bromophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9R)-11-[[3-(4-bromophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 95399223) is (1S,9R)-11-[[3-(4-bromophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9R)-11-[[3-(4-bromophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9R)-11-[[3-(4-bromophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2ccc(Br)cc2)c(C(F)(F)F)oc2c(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(O)ccc12.

What is the InChIKey of (1S,9R)-11-[[3-(4-bromophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is TVXDDMAUYWVDHE-WBVHZDCISA-N. The full InChI is InChI=1S/C28H22BrF3N2O4/c29-18-6-4-16(5-7-18)24-25(37)19-8-9-22(35)20(26(19)38-27(24)28(30,31)32)14-33-11-15-10-17(13-33)21-2-1-3-23(36)34(21)12-15/h1-9,15,17,35H,10-14H2/t15-,17+/m1/s1.

What are the key properties of (1S,9R)-11-[[3-(4-bromophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9R)-11-[[3-(4-bromophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 587.39 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[[3-(4-bromophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 95399223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).