(7S)-9-chloro-7-(2,3-diethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;1-cyclopropylethanone;ethane;propane

C34H46ClF3N2O4 — CID 143455336

IUPAC(7S)-9-chloro-7-(2,3-diethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;1-cyclopropylethanone;ethane;propane
SMILESCC.CC(=O)C1CC1.CCC.CCOc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(Cl)cc32)c1OCC
InChIInChI=1S/C24H24ClF3N2O3.C5H8O.C3H8.C2H6/c1-4-31-19-8-6-7-16(22(19)32-5-2)21-17-11-15(25)9-10-18(17)30-20(13-33-21)29-12-14(3)23(30)24(26,27)28;1-4(6)5-2-3-5;1-3-2;1-2/h6-11,21H,4-5,12-13H2,1-3H3;5H,2-3H2,1H3;3H2,1-2H3;1-2H3/t21-;;;/m1.../s1
InChIKeyOLSQKPNBQJMTGT-RFCADEKQSA-N
MW639.20 g/mol
LogP9.74
Rot. Bonds6

About (7S)-9-chloro-7-(2,3-diethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;1-cyclopropylethanone;ethane;propane

(7S)-9-chloro-7-(2,3-diethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;1-cyclopropylethanone;ethane;propane (PubChem CID 143455336) has the molecular formula C34H46ClF3N2O4 and a molecular weight of 639.20 g/mol. Its IUPAC name is (7S)-9-chloro-7-(2,3-diethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;1-cyclopropylethanone;ethane;propane.

Molecular Properties

Compound Name(7S)-9-chloro-7-(2,3-diethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;1-cyclopropylethanone;ethane;propane
PubChem CID143455336
Molecular FormulaC34H46ClF3N2O4
Molecular Weight639.20 g/mol
Exact Mass638.31
IUPAC Name(7S)-9-chloro-7-(2,3-diethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;1-cyclopropylethanone;ethane;propane
SMILESCC.CC(=O)C1CC1.CCC.CCOc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(Cl)cc32)c1OCC
InChIInChI=1S/C24H24ClF3N2O3.C5H8O.C3H8.C2H6/c1-4-31-19-8-6-7-16(22(19)32-5-2)21-17-11-15(25)9-10-18(17)30-20(13-33-21)29-12-14(3)23(30)24(26,27)28;1-4(6)5-2-3-5;1-3-2;1-2/h6-11,21H,4-5,12-13H2,1-3H3;5H,2-3H2,1H3;3H2,1-2H3;1-2H3/t21-;;;/m1.../s1
InChIKeyOLSQKPNBQJMTGT-RFCADEKQSA-N
XLogP9.74
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.20
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-9-chloro-7-(2,3-diethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;1-cyclopropylethanone;ethane;propane?
The IUPAC name of (7S)-9-chloro-7-(2,3-diethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;1-cyclopropylethanone;ethane;propane (CID 143455336) is (7S)-9-chloro-7-(2,3-diethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;1-cyclopropylethanone;ethane;propane.
What is the SMILES notation for (7S)-9-chloro-7-(2,3-diethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;1-cyclopropylethanone;ethane;propane?
The canonical SMILES for (7S)-9-chloro-7-(2,3-diethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;1-cyclopropylethanone;ethane;propane is CC.CC(=O)C1CC1.CCC.CCOc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(Cl)cc32)c1OCC.
What is the InChIKey of (7S)-9-chloro-7-(2,3-diethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;1-cyclopropylethanone;ethane;propane?
The InChIKey is OLSQKPNBQJMTGT-RFCADEKQSA-N. The full InChI is InChI=1S/C24H24ClF3N2O3.C5H8O.C3H8.C2H6/c1-4-31-19-8-6-7-16(22(19)32-5-2)21-17-11-15(25)9-10-18(17)30-20(13-33-21)29-12-14(3)23(30)24(26,27)28;1-4(6)5-2-3-5;1-3-2;1-2/h6-11,21H,4-5,12-13H2,1-3H3;5H,2-3H2,1H3;3H2,1-2H3;1-2H3/t21-;;;/m1.../s1.
What are the key properties of (7S)-9-chloro-7-(2,3-diethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;1-cyclopropylethanone;ethane;propane?
(7S)-9-chloro-7-(2,3-diethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;1-cyclopropylethanone;ethane;propane has a molecular weight of 639.20 g/mol, XLogP of 9.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-9-chloro-7-(2,3-diethoxyphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;1-cyclopropylethanone;ethane;propane is sourced from PubChem (CID 143455336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).