acetic acid;2-[(7S)-9-chloro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-7-yl]-6-methoxyphenol

C23H22ClF3N2O5 — CID 143456056

IUPACacetic acid;2-[(7S)-9-chloro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-7-yl]-6-methoxyphenol
SMILESCC(=O)O.COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(Cl)cc32)c1O
InChIInChI=1S/C21H18ClF3N2O3.C2H4O2/c1-11-9-26-17-10-30-19(13-4-3-5-16(29-2)18(13)28)14-8-12(22)6-7-15(14)27(17)20(11)21(23,24)25;1-2(3)4/h3-8,19,28H,9-10H2,1-2H3;1H3,(H,3,4)/t19-;/m1./s1
InChIKeyDFPAEOSINWEXSR-FSRHSHDFSA-N
MW498.89 g/mol
LogP5.32
Rot. Bonds2

About acetic acid;2-[(7S)-9-chloro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-7-yl]-6-methoxyphenol

acetic acid;2-[(7S)-9-chloro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-7-yl]-6-methoxyphenol (PubChem CID 143456056) has the molecular formula C23H22ClF3N2O5 and a molecular weight of 498.89 g/mol. Its IUPAC name is acetic acid;2-[(7S)-9-chloro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-7-yl]-6-methoxyphenol.

Molecular Properties

Compound Nameacetic acid;2-[(7S)-9-chloro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-7-yl]-6-methoxyphenol
PubChem CID143456056
Molecular FormulaC23H22ClF3N2O5
Molecular Weight498.89 g/mol
Exact Mass498.12
IUPAC Nameacetic acid;2-[(7S)-9-chloro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-7-yl]-6-methoxyphenol
SMILESCC(=O)O.COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(Cl)cc32)c1O
InChIInChI=1S/C21H18ClF3N2O3.C2H4O2/c1-11-9-26-17-10-30-19(13-4-3-5-16(29-2)18(13)28)14-8-12(22)6-7-15(14)27(17)20(11)21(23,24)25;1-2(3)4/h3-8,19,28H,9-10H2,1-2H3;1H3,(H,3,4)/t19-;/m1./s1
InChIKeyDFPAEOSINWEXSR-FSRHSHDFSA-N
XLogP5.32
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.89
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze acetic acid;2-[(7S)-9-chloro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-7-yl]-6-methoxyphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(7S)-9-chloro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-7-yl]-6-methoxyphenol?
The IUPAC name of acetic acid;2-[(7S)-9-chloro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-7-yl]-6-methoxyphenol (CID 143456056) is acetic acid;2-[(7S)-9-chloro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-7-yl]-6-methoxyphenol.
What is the SMILES notation for acetic acid;2-[(7S)-9-chloro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-7-yl]-6-methoxyphenol?
The canonical SMILES for acetic acid;2-[(7S)-9-chloro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-7-yl]-6-methoxyphenol is CC(=O)O.COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(Cl)cc32)c1O.
What is the InChIKey of acetic acid;2-[(7S)-9-chloro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-7-yl]-6-methoxyphenol?
The InChIKey is DFPAEOSINWEXSR-FSRHSHDFSA-N. The full InChI is InChI=1S/C21H18ClF3N2O3.C2H4O2/c1-11-9-26-17-10-30-19(13-4-3-5-16(29-2)18(13)28)14-8-12(22)6-7-15(14)27(17)20(11)21(23,24)25;1-2(3)4/h3-8,19,28H,9-10H2,1-2H3;1H3,(H,3,4)/t19-;/m1./s1.
What are the key properties of acetic acid;2-[(7S)-9-chloro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-7-yl]-6-methoxyphenol?
acetic acid;2-[(7S)-9-chloro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-7-yl]-6-methoxyphenol has a molecular weight of 498.89 g/mol, XLogP of 5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(7S)-9-chloro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-7-yl]-6-methoxyphenol is sourced from PubChem (CID 143456056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).