(1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C27H28F3N3O2 — CID 7051807

About (1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7051807) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is (1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7051807
• Molecular Formula: C27H28F3N3O2
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.21
• IUPAC Name: (1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CN(C)c1ccc(CN2C[C@@H]3C[C@H](C2)c2c(-c4ccc(OC(F)(F)F)cc4)ccc(=O)n2C3)cc1
• InChI: InChI=1S/C27H28F3N3O2/c1-31(2)22-7-3-18(4-8-22)14-32-15-19-13-21(17-32)26-24(11-12-25(34)33(26)16-19)20-5-9-23(10-6-20)35-27(28,29)30/h3-12,19,21H,13-17H2,1-2H3/t19-,21+/m0/s1
• InChIKey: JGMVQQVXNKKSDM-PZJWPPBQSA-N
• XLogP: 5.10
• TPSA: 37.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7051807) is (1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(C)c1ccc(CN2C[C@@H]3C[C@H](C2)c2c(-c4ccc(OC(F)(F)F)cc4)ccc(=O)n2C3)cc1.

What is the InChIKey of (1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is JGMVQQVXNKKSDM-PZJWPPBQSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c1-31(2)22-7-3-18(4-8-22)14-32-15-19-13-21(17-32)26-24(11-12-25(34)33(26)16-19)20-5-9-23(10-6-20)35-27(28,29)30/h3-12,19,21H,13-17H2,1-2H3/t19-,21+/m0/s1.

What are the key properties of (1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 483.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7051807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).