[(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate

C20H16FNO4 — CID 164671500

IUPAC[(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
SMILESC[C@](F)(C#N)COC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIInChI=1S/C20H16FNO4/c1-20(21,11-22)12-26-18(23)9-13-6-7-17-16(8-13)19(24)15-5-3-2-4-14(15)10-25-17/h2-8H,9-10,12H2,1H3/t20-/m0/s1
InChIKeyOSBGJNVLEJPTLH-FQEVSTJZSA-N
MW353.35 g/mol
LogP3.15
Rot. Bonds4

About [(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate

[(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate (PubChem CID 164671500) has the molecular formula C20H16FNO4 and a molecular weight of 353.35 g/mol. Its IUPAC name is [(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate.

Molecular Properties

Compound Name[(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
PubChem CID164671500
Molecular FormulaC20H16FNO4
Molecular Weight353.35 g/mol
Exact Mass353.11
IUPAC Name[(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
SMILESC[C@](F)(C#N)COC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIInChI=1S/C20H16FNO4/c1-20(21,11-22)12-26-18(23)9-13-6-7-17-16(8-13)19(24)15-5-3-2-4-14(15)10-25-17/h2-8H,9-10,12H2,1H3/t20-/m0/s1
InChIKeyOSBGJNVLEJPTLH-FQEVSTJZSA-N
XLogP3.15
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate with MolForge

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Related Compounds

(2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 131714551
potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 23665785
2-ethyl-6H-benzo[c][1]benzoxepin-11-one
CID 13052208
N-hydroxy-N-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]acetamide
CID 10637730
[acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate
CID 10806985
3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide
CID 19693088
[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 165413354
2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
CID 21269161
2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
CID 159686025
2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one
CID 171673340
methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 139600509
methyl 2-[(11Z)-11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 71315783

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate?
The IUPAC name of [(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate (CID 164671500) is [(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate.
What is the SMILES notation for [(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate?
The canonical SMILES for [(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate is C[C@](F)(C#N)COC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2.
What is the InChIKey of [(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate?
The InChIKey is OSBGJNVLEJPTLH-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H16FNO4/c1-20(21,11-22)12-26-18(23)9-13-6-7-17-16(8-13)19(24)15-5-3-2-4-14(15)10-25-17/h2-8H,9-10,12H2,1H3/t20-/m0/s1.
What are the key properties of [(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate?
[(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate has a molecular weight of 353.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate is sourced from PubChem (CID 164671500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).