ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate

C20H17ClF3NO4 — CID 68917316

IUPACethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@@H](c2ccccc2C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C20H17ClF3NO4/c1-2-28-17(26)10-16-19(27)25-15-8-7-11(21)9-13(15)18(29-16)12-5-3-4-6-14(12)20(22,23)24/h3-9,16,18H,2,10H2,1H3,(H,25,27)/t16-,18-/m0/s1
InChIKeyBCEGVONAHFVBML-WMZOPIPTSA-N
MW427.81 g/mol
LogP4.74
Rot. Bonds4

About ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate

ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate (PubChem CID 68917316) has the molecular formula C20H17ClF3NO4 and a molecular weight of 427.81 g/mol. Its IUPAC name is ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
PubChem CID68917316
Molecular FormulaC20H17ClF3NO4
Molecular Weight427.81 g/mol
Exact Mass427.08
IUPAC Nameethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@@H](c2ccccc2C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C20H17ClF3NO4/c1-2-28-17(26)10-16-19(27)25-15-8-7-11(21)9-13(15)18(29-16)12-5-3-4-6-14(12)20(22,23)24/h3-9,16,18H,2,10H2,1H3,(H,25,27)/t16-,18-/m0/s1
InChIKeyBCEGVONAHFVBML-WMZOPIPTSA-N
XLogP4.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 90844102
ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 68919536
2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68919181
2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68925077
2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87622342
7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one
CID 13068343
2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68921458
ethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 76602873
ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate
CID 132542519
ethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 68920363
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399
2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68917332

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate (CID 68917316) is ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate is CCOC(=O)C[C@@H]1O[C@@H](c2ccccc2C(F)(F)F)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
The InChIKey is BCEGVONAHFVBML-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H17ClF3NO4/c1-2-28-17(26)10-16-19(27)25-15-8-7-11(21)9-13(15)18(29-16)12-5-3-4-6-14(12)20(22,23)24/h3-9,16,18H,2,10H2,1H3,(H,25,27)/t16-,18-/m0/s1.
What are the key properties of ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate has a molecular weight of 427.81 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate is sourced from PubChem (CID 68917316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).