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

C27H28F6N2O5 — CID 143455642

IUPAC7-(2,3-dimethoxyphenyl)-2-methyl-1,9-bis(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate
SMILESCCOC(C)=O.COc1cccc(C2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(C(F)(F)F)cc32)c1OC
InChIInChI=1S/C23H20F6N2O3.C4H8O2/c1-12-10-30-18-11-34-19(14-5-4-6-17(32-2)20(14)33-3)15-9-13(22(24,25)26)7-8-16(15)31(18)21(12)23(27,28)29;1-3-6-4(2)5/h4-9,19H,10-11H2,1-3H3;3H2,1-2H3
InChIKeyTWZLFLSNUZXLHJ-UHFFFAOYSA-N
MW574.52 g/mol
LogP6.47
Rot. Bonds4

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

7-(2,3-dimethoxyphenyl)-2-methyl-1,9-bis(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate (PubChem CID 143455642) has the molecular formula C27H28F6N2O5 and a molecular weight of 574.52 g/mol. Its IUPAC name is 7-(2,3-dimethoxyphenyl)-2-methyl-1,9-bis(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate.

Molecular Properties

Compound Name7-(2,3-dimethoxyphenyl)-2-methyl-1,9-bis(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate
PubChem CID143455642
Molecular FormulaC27H28F6N2O5
Molecular Weight574.52 g/mol
Exact Mass574.19
IUPAC Name7-(2,3-dimethoxyphenyl)-2-methyl-1,9-bis(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate
SMILESCCOC(C)=O.COc1cccc(C2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(C(F)(F)F)cc32)c1OC
InChIInChI=1S/C23H20F6N2O3.C4H8O2/c1-12-10-30-18-11-34-19(14-5-4-6-17(32-2)20(14)33-3)15-9-13(22(24,25)26)7-8-16(15)31(18)21(12)23(27,28)29;1-3-6-4(2)5/h4-9,19H,10-11H2,1-3H3;3H2,1-2H3
InChIKeyTWZLFLSNUZXLHJ-UHFFFAOYSA-N
XLogP6.47
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dimethoxyphenyl)-2-methyl-1,9-bis(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate?
The IUPAC name of 7-(2,3-dimethoxyphenyl)-2-methyl-1,9-bis(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate (CID 143455642) is 7-(2,3-dimethoxyphenyl)-2-methyl-1,9-bis(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate.
What is the SMILES notation for 7-(2,3-dimethoxyphenyl)-2-methyl-1,9-bis(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate?
The canonical SMILES for 7-(2,3-dimethoxyphenyl)-2-methyl-1,9-bis(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate is CCOC(C)=O.COc1cccc(C2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(C(F)(F)F)cc32)c1OC.
What is the InChIKey of 7-(2,3-dimethoxyphenyl)-2-methyl-1,9-bis(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate?
The InChIKey is TWZLFLSNUZXLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O3.C4H8O2/c1-12-10-30-18-11-34-19(14-5-4-6-17(32-2)20(14)33-3)15-9-13(22(24,25)26)7-8-16(15)31(18)21(12)23(27,28)29;1-3-6-4(2)5/h4-9,19H,10-11H2,1-3H3;3H2,1-2H3.
What are the key properties of 7-(2,3-dimethoxyphenyl)-2-methyl-1,9-bis(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate?
7-(2,3-dimethoxyphenyl)-2-methyl-1,9-bis(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate has a molecular weight of 574.52 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dimethoxyphenyl)-2-methyl-1,9-bis(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethyl acetate is sourced from PubChem (CID 143455642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).