acetic acid;7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine

C27H27F5N2O4 — CID 143455729

About acetic acid;7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine

acetic acid;7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (PubChem CID 143455729) has the molecular formula C27H27F5N2O4 and a molecular weight of 538.51 g/mol. Its IUPAC name is acetic acid;7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.

Molecular Properties

• Compound Name: acetic acid;7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
• PubChem CID: 143455729
• Molecular Formula: C27H27F5N2O4
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.19
• IUPAC Name: acetic acid;7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
• SMILES: CC(=O)O.COc1cccc(C2OCC3=NCC(C)=C(C(F)F)N3c3ccc(C(F)(F)F)cc32)c1C1CC1
• InChI: InChI=1S/C25H23F5N2O2.C2H4O2/c1-13-11-31-20-12-34-23(16-4-3-5-19(33-2)21(16)14-6-7-14)17-10-15(25(28,29)30)8-9-18(17)32(20)22(13)24(26)27;1-2(3)4/h3-5,8-10,14,23-24H,6-7,11-12H2,1-2H3;1H3,(H,3,4)
• InChIKey: MMDMTJMVGGIBMG-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of acetic acid;7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?

The IUPAC name of acetic acid;7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (CID 143455729) is acetic acid;7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.

What is the SMILES notation for acetic acid;7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?

The canonical SMILES for acetic acid;7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is CC(=O)O.COc1cccc(C2OCC3=NCC(C)=C(C(F)F)N3c3ccc(C(F)(F)F)cc32)c1C1CC1.

What is the InChIKey of acetic acid;7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?

The InChIKey is MMDMTJMVGGIBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N2O2.C2H4O2/c1-13-11-31-20-12-34-23(16-4-3-5-19(33-2)21(16)14-6-7-14)17-10-15(25(28,29)30)8-9-18(17)32(20)22(13)24(26)27;1-2(3)4/h3-5,8-10,14,23-24H,6-7,11-12H2,1-2H3;1H3,(H,3,4).

What are the key properties of acetic acid;7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?

acetic acid;7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine has a molecular weight of 538.51 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 143455729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).