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

C26H27Cl2F3N2O5 — CID 143456253

IUPAC(7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate
SMILESCCOC(C)=O.COc1cc(Cl)cc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C22H19Cl2F3N2O3.C4H8O2/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;1-3-6-4(2)5/h4-8,19H,9-10H2,1-3H3;3H2,1-2H3/t19-;/m0./s1
InChIKeyDQOCTFJAHJBNJJ-FYZYNONXSA-N
MW575.41 g/mol
LogP6.75
Rot. Bonds4

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

(7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate (PubChem CID 143456253) has the molecular formula C26H27Cl2F3N2O5 and a molecular weight of 575.41 g/mol. Its IUPAC name is (7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate.

Molecular Properties

Compound Name(7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate
PubChem CID143456253
Molecular FormulaC26H27Cl2F3N2O5
Molecular Weight575.41 g/mol
Exact Mass574.12
IUPAC Name(7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate
SMILESCCOC(C)=O.COc1cc(Cl)cc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C22H19Cl2F3N2O3.C4H8O2/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;1-3-6-4(2)5/h4-8,19H,9-10H2,1-3H3;3H2,1-2H3/t19-;/m0./s1
InChIKeyDQOCTFJAHJBNJJ-FYZYNONXSA-N
XLogP6.75
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.41
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate?
The IUPAC name of (7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate (CID 143456253) is (7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate.
What is the SMILES notation for (7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate?
The canonical SMILES for (7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate is CCOC(C)=O.COc1cc(Cl)cc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(Cl)cc32)c1OC.
What is the InChIKey of (7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate?
The InChIKey is DQOCTFJAHJBNJJ-FYZYNONXSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O3.C4H8O2/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;1-3-6-4(2)5/h4-8,19H,9-10H2,1-3H3;3H2,1-2H3/t19-;/m0./s1.
What are the key properties of (7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate?
(7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate has a molecular weight of 575.41 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-9-chloro-7-(5-chloro-2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate is sourced from PubChem (CID 143456253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).