(7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate

C27H30ClF3N2O5 — CID 143455918

IUPAC(7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate
SMILESCCOC(C)=O.COc1cccc([C@H]2OC(C)C3=NCC(C)=C(C(F)(F)F)N3c3cccc(Cl)c32)c1OC
InChIInChI=1S/C23H22ClF3N2O3.C4H8O2/c1-12-11-28-22-13(2)32-20(14-7-5-10-17(30-3)19(14)31-4)18-15(24)8-6-9-16(18)29(22)21(12)23(25,26)27;1-3-6-4(2)5/h5-10,13,20H,11H2,1-4H3;3H2,1-2H3/t13?,20-;/m1./s1
InChIKeyQDJZLNXNNOSGGR-FIMFEZLSSA-N
MW554.99 g/mol
LogP6.49
Rot. Bonds4

About (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate

(7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate (PubChem CID 143455918) has the molecular formula C27H30ClF3N2O5 and a molecular weight of 554.99 g/mol. Its IUPAC name is (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate.

Molecular Properties

Compound Name(7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate
PubChem CID143455918
Molecular FormulaC27H30ClF3N2O5
Molecular Weight554.99 g/mol
Exact Mass554.18
IUPAC Name(7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate
SMILESCCOC(C)=O.COc1cccc([C@H]2OC(C)C3=NCC(C)=C(C(F)(F)F)N3c3cccc(Cl)c32)c1OC
InChIInChI=1S/C23H22ClF3N2O3.C4H8O2/c1-12-11-28-22-13(2)32-20(14-7-5-10-17(30-3)19(14)31-4)18-15(24)8-6-9-16(18)29(22)21(12)23(25,26)27;1-3-6-4(2)5/h5-10,13,20H,11H2,1-4H3;3H2,1-2H3/t13?,20-;/m1./s1
InChIKeyQDJZLNXNNOSGGR-FIMFEZLSSA-N
XLogP6.49
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.99
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate?
The IUPAC name of (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate (CID 143455918) is (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate.
What is the SMILES notation for (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate?
The canonical SMILES for (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate is CCOC(C)=O.COc1cccc([C@H]2OC(C)C3=NCC(C)=C(C(F)(F)F)N3c3cccc(Cl)c32)c1OC.
What is the InChIKey of (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate?
The InChIKey is QDJZLNXNNOSGGR-FIMFEZLSSA-N. The full InChI is InChI=1S/C23H22ClF3N2O3.C4H8O2/c1-12-11-28-22-13(2)32-20(14-7-5-10-17(30-3)19(14)31-4)18-15(24)8-6-9-16(18)29(22)21(12)23(25,26)27;1-3-6-4(2)5/h5-10,13,20H,11H2,1-4H3;3H2,1-2H3/t13?,20-;/m1./s1.
What are the key properties of (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate?
(7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate has a molecular weight of 554.99 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate is sourced from PubChem (CID 143455918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).