(7R)-9-chloro-7-(3-methoxy-2-propan-2-ylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate

C28H32ClF3N2O4 — CID 143455589

About (7R)-9-chloro-7-(3-methoxy-2-propan-2-ylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate

(7R)-9-chloro-7-(3-methoxy-2-propan-2-ylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate (PubChem CID 143455589) has the molecular formula C28H32ClF3N2O4 and a molecular weight of 553.02 g/mol. Its IUPAC name is (7R)-9-chloro-7-(3-methoxy-2-propan-2-ylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate.

Molecular Properties

• Compound Name: (7R)-9-chloro-7-(3-methoxy-2-propan-2-ylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate
• PubChem CID: 143455589
• Molecular Formula: C28H32ClF3N2O4
• Molecular Weight: 553.02 g/mol
• Exact Mass: 552.20
• IUPAC Name: (7R)-9-chloro-7-(3-methoxy-2-propan-2-ylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate
• SMILES: CCOC(C)=O.COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(Cl)cc32)c1C(C)C
• InChI: InChI=1S/C24H24ClF3N2O2.C4H8O2/c1-13(2)21-16(6-5-7-19(21)31-4)22-17-10-15(25)8-9-18(17)30-20(12-32-22)29-11-14(3)23(30)24(26,27)28;1-3-6-4(2)5/h5-10,13,22H,11-12H2,1-4H3;3H2,1-2H3/t22-;/m1./s1
• InChIKey: FFHCPJCYHSYQGG-VZYDHVRKSA-N
• XLogP: 7.22
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.02
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R)-9-chloro-7-(3-methoxy-2-propan-2-ylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate?

The IUPAC name of (7R)-9-chloro-7-(3-methoxy-2-propan-2-ylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate (CID 143455589) is (7R)-9-chloro-7-(3-methoxy-2-propan-2-ylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate.

What is the SMILES notation for (7R)-9-chloro-7-(3-methoxy-2-propan-2-ylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate?

The canonical SMILES for (7R)-9-chloro-7-(3-methoxy-2-propan-2-ylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate is CCOC(C)=O.COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(Cl)cc32)c1C(C)C.

What is the InChIKey of (7R)-9-chloro-7-(3-methoxy-2-propan-2-ylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate?

The InChIKey is FFHCPJCYHSYQGG-VZYDHVRKSA-N. The full InChI is InChI=1S/C24H24ClF3N2O2.C4H8O2/c1-13(2)21-16(6-5-7-19(21)31-4)22-17-10-15(25)8-9-18(17)30-20(12-32-22)29-11-14(3)23(30)24(26,27)28;1-3-6-4(2)5/h5-10,13,22H,11-12H2,1-4H3;3H2,1-2H3/t22-;/m1./s1.

What are the key properties of (7R)-9-chloro-7-(3-methoxy-2-propan-2-ylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate?

(7R)-9-chloro-7-(3-methoxy-2-propan-2-ylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate has a molecular weight of 553.02 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-9-chloro-7-(3-methoxy-2-propan-2-ylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate is sourced from PubChem (CID 143455589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).