(2R)-4-[2-(4-ethoxy-3-fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazepine-3,5-dione

C20H18FNO5 — CID 40634207

IUPAC(2R)-4-[2-(4-ethoxy-3-fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazepine-3,5-dione
SMILESCCOc1ccc(C(=O)CN2C(=O)c3ccccc3O[C@H](C)C2=O)cc1F
InChIInChI=1S/C20H18FNO5/c1-3-26-18-9-8-13(10-15(18)21)16(23)11-22-19(24)12(2)27-17-7-5-4-6-14(17)20(22)25/h4-10,12H,3,11H2,1-2H3/t12-/m1/s1
InChIKeyWHYQLSMFIVWCCN-GFCCVEGCSA-N
MW371.36 g/mol
LogP2.86
Rot. Bonds5

About (2R)-4-[2-(4-ethoxy-3-fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazepine-3,5-dione

(2R)-4-[2-(4-ethoxy-3-fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazepine-3,5-dione (PubChem CID 40634207) has the molecular formula C20H18FNO5 and a molecular weight of 371.36 g/mol. Its IUPAC name is (2R)-4-[2-(4-ethoxy-3-fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazepine-3,5-dione.

Molecular Properties

Compound Name(2R)-4-[2-(4-ethoxy-3-fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazepine-3,5-dione
PubChem CID40634207
Molecular FormulaC20H18FNO5
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Name(2R)-4-[2-(4-ethoxy-3-fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazepine-3,5-dione
SMILESCCOc1ccc(C(=O)CN2C(=O)c3ccccc3O[C@H](C)C2=O)cc1F
InChIInChI=1S/C20H18FNO5/c1-3-26-18-9-8-13(10-15(18)21)16(23)11-22-19(24)12(2)27-17-7-5-4-6-14(17)20(22)25/h4-10,12H,3,11H2,1-2H3/t12-/m1/s1
InChIKeyWHYQLSMFIVWCCN-GFCCVEGCSA-N
XLogP2.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-ethyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazepine-3,5-dione
CID 40640305
(2S)-2-ethyl-4-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]-1,4-benzoxazepine-3,5-dione
CID 40640287
2-methyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3227578
1-(4-ethoxy-3-fluorophenyl)-3-hydroxypropan-1-one
CID 95441414
2-amino-1-(4-ethoxy-3-fluorophenyl)propan-1-one
CID 82284127
3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile
CID 116919053
(2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
CID 95082064
(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1431536
1-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 7549299
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide
CID 84568995
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
(E)-3-(4-ethoxy-3-fluorophenyl)but-2-enoic acid
CID 82287324

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-(4-ethoxy-3-fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazepine-3,5-dione?
The IUPAC name of (2R)-4-[2-(4-ethoxy-3-fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazepine-3,5-dione (CID 40634207) is (2R)-4-[2-(4-ethoxy-3-fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazepine-3,5-dione.
What is the SMILES notation for (2R)-4-[2-(4-ethoxy-3-fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazepine-3,5-dione?
The canonical SMILES for (2R)-4-[2-(4-ethoxy-3-fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazepine-3,5-dione is CCOc1ccc(C(=O)CN2C(=O)c3ccccc3O[C@H](C)C2=O)cc1F.
What is the InChIKey of (2R)-4-[2-(4-ethoxy-3-fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazepine-3,5-dione?
The InChIKey is WHYQLSMFIVWCCN-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18FNO5/c1-3-26-18-9-8-13(10-15(18)21)16(23)11-22-19(24)12(2)27-17-7-5-4-6-14(17)20(22)25/h4-10,12H,3,11H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-4-[2-(4-ethoxy-3-fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazepine-3,5-dione?
(2R)-4-[2-(4-ethoxy-3-fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazepine-3,5-dione has a molecular weight of 371.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-(4-ethoxy-3-fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazepine-3,5-dione is sourced from PubChem (CID 40634207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).