acetic acid;(7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine

C24H23Cl2F3N2O5 — CID 143455758

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

acetic acid;(7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (PubChem CID 143455758) has the molecular formula C24H23Cl2F3N2O5 and a molecular weight of 547.36 g/mol. Its IUPAC name is acetic acid;(7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.

Molecular Properties

• Compound Name: acetic acid;(7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
• PubChem CID: 143455758
• Molecular Formula: C24H23Cl2F3N2O5
• Molecular Weight: 547.36 g/mol
• Exact Mass: 546.09
• IUPAC Name: acetic acid;(7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
• SMILES: CC(=O)O.COc1cc(Cl)cc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C22H19Cl2F3N2O3.C2H4O2/c1-11-9-28-18-10-32-19(15-7-13(24)8-17(30-2)20(15)31-3)14-6-12(23)4-5-16(14)29(18)21(11)22(25,26)27;1-2(3)4/h4-8,19H,9-10H2,1-3H3;1H3,(H,3,4)/t19-;/m0./s1
• InChIKey: YEHQMBPGQDOLNU-FYZYNONXSA-N
• XLogP: 6.28
• TPSA: 80.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.36
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of acetic acid;(7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (CID 143455758) is acetic acid;(7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.

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

The canonical SMILES for acetic acid;(7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is CC(=O)O.COc1cc(Cl)cc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(Cl)cc32)c1OC.

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

The InChIKey is YEHQMBPGQDOLNU-FYZYNONXSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O3.C2H4O2/c1-11-9-28-18-10-32-19(15-7-13(24)8-17(30-2)20(15)31-3)14-6-12(23)4-5-16(14)29(18)21(11)22(25,26)27;1-2(3)4/h4-8,19H,9-10H2,1-3H3;1H3,(H,3,4)/t19-;/m0./s1.

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

acetic acid;(7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine has a molecular weight of 547.36 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 143455758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).