ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate

C19H20FNO3 — CID 92750204

IUPACethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1COc2cc(F)ccc2N1Cc1ccccc1
InChIInChI=1S/C19H20FNO3/c1-2-23-19(22)11-16-13-24-18-10-15(20)8-9-17(18)21(16)12-14-6-4-3-5-7-14/h3-10,16H,2,11-13H2,1H3/t16-/m0/s1
InChIKeyGTBNXPHTEOIWCB-INIZCTEOSA-N
MW329.37 g/mol
LogP3.55
Rot. Bonds5

About ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate

ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate (PubChem CID 92750204) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
PubChem CID92750204
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Nameethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1COc2cc(F)ccc2N1Cc1ccccc1
InChIInChI=1S/C19H20FNO3/c1-2-23-19(22)11-16-13-24-18-10-15(20)8-9-17(18)21(16)12-14-6-4-3-5-7-14/h3-10,16H,2,11-13H2,1H3/t16-/m0/s1
InChIKeyGTBNXPHTEOIWCB-INIZCTEOSA-N
XLogP3.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
CID 46344356
2-(4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 53034046
2-(4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 53077842
2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(4-fluorophenyl)acetamide
CID 95055810
2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
CID 95055888
2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
CID 95055889
N-benzyl-2-[(3S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 95055943
N-benzyl-2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53034102
N-benzyl-2-[(3R)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 95055944
ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
CID 40557181
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 53034034
2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95055965

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate (CID 92750204) is ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate is CCOC(=O)C[C@H]1COc2cc(F)ccc2N1Cc1ccccc1.
What is the InChIKey of ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The InChIKey is GTBNXPHTEOIWCB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-2-23-19(22)11-16-13-24-18-10-15(20)8-9-17(18)21(16)12-14-6-4-3-5-7-14/h3-10,16H,2,11-13H2,1H3/t16-/m0/s1.
What are the key properties of ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate has a molecular weight of 329.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate is sourced from PubChem (CID 92750204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).