(7R)-7-(3-methoxy-2-methylphenyl)-2,9-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;methyl formate;propane

C28H35F3N2O4 — CID 143455598

About (7R)-7-(3-methoxy-2-methylphenyl)-2,9-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;methyl formate;propane

(7R)-7-(3-methoxy-2-methylphenyl)-2,9-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;methyl formate;propane (PubChem CID 143455598) has the molecular formula C28H35F3N2O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is (7R)-7-(3-methoxy-2-methylphenyl)-2,9-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;methyl formate;propane.

Molecular Properties

• Compound Name: (7R)-7-(3-methoxy-2-methylphenyl)-2,9-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;methyl formate;propane
• PubChem CID: 143455598
• Molecular Formula: C28H35F3N2O4
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.25
• IUPAC Name: (7R)-7-(3-methoxy-2-methylphenyl)-2,9-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;methyl formate;propane
• SMILES: CCC.COC=O.COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(C)cc32)c1C
• InChI: InChI=1S/C23H23F3N2O2.C3H8.C2H4O2/c1-13-8-9-18-17(10-13)21(16-6-5-7-19(29-4)15(16)3)30-12-20-27-11-14(2)22(28(18)20)23(24,25)26;1-3-2;1-4-2-3/h5-10,21H,11-12H2,1-4H3;3H2,1-2H3;2H,1H3/t21-;;/m1../s1
• InChIKey: POHHNYTVDXBEIB-GHVWMZMZSA-N
• XLogP: 6.69
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-methoxy-2-methylphenyl)-2,9-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;methyl formate;propane?

The IUPAC name of (7R)-7-(3-methoxy-2-methylphenyl)-2,9-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;methyl formate;propane (CID 143455598) is (7R)-7-(3-methoxy-2-methylphenyl)-2,9-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;methyl formate;propane.

What is the SMILES notation for (7R)-7-(3-methoxy-2-methylphenyl)-2,9-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;methyl formate;propane?

The canonical SMILES for (7R)-7-(3-methoxy-2-methylphenyl)-2,9-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;methyl formate;propane is CCC.COC=O.COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(C)cc32)c1C.

What is the InChIKey of (7R)-7-(3-methoxy-2-methylphenyl)-2,9-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;methyl formate;propane?

The InChIKey is POHHNYTVDXBEIB-GHVWMZMZSA-N. The full InChI is InChI=1S/C23H23F3N2O2.C3H8.C2H4O2/c1-13-8-9-18-17(10-13)21(16-6-5-7-19(29-4)15(16)3)30-12-20-27-11-14(2)22(28(18)20)23(24,25)26;1-3-2;1-4-2-3/h5-10,21H,11-12H2,1-4H3;3H2,1-2H3;2H,1H3/t21-;;/m1../s1.

What are the key properties of (7R)-7-(3-methoxy-2-methylphenyl)-2,9-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;methyl formate;propane?

(7R)-7-(3-methoxy-2-methylphenyl)-2,9-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;methyl formate;propane has a molecular weight of 520.59 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(3-methoxy-2-methylphenyl)-2,9-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;methyl formate;propane is sourced from PubChem (CID 143455598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).