4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one

C24H26FN3O5 — CID 42847209

IUPAC4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one
SMILESCCN1CCN(C(=O)CN2C(=O)COc3ccc(C(=O)COc4ccccc4F)cc32)CC1
InChIInChI=1S/C24H26FN3O5/c1-2-26-9-11-27(12-10-26)23(30)14-28-19-13-17(7-8-22(19)33-16-24(28)31)20(29)15-32-21-6-4-3-5-18(21)25/h3-8,13H,2,9-12,14-16H2,1H3
InChIKeyGDJKUYKSDSHDTP-UHFFFAOYSA-N
MW455.49 g/mol
LogP1.98
Rot. Bonds7

About 4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one

4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one (PubChem CID 42847209) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is 4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one
PubChem CID42847209
Molecular FormulaC24H26FN3O5
Molecular Weight455.49 g/mol
Exact Mass455.19
IUPAC Name4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one
SMILESCCN1CCN(C(=O)CN2C(=O)COc3ccc(C(=O)COc4ccccc4F)cc32)CC1
InChIInChI=1S/C24H26FN3O5/c1-2-26-9-11-27(12-10-26)23(30)14-28-19-13-17(7-8-22(19)33-16-24(28)31)20(29)15-32-21-6-4-3-5-18(21)25/h3-8,13H,2,9-12,14-16H2,1H3
InChIKeyGDJKUYKSDSHDTP-UHFFFAOYSA-N
XLogP1.98
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 42846701
6-[2-(2-fluorophenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one
CID 46155321
N,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012387
4-(2-morpholin-4-yl-2-oxoethyl)-6-(2-phenoxyacetyl)-1,4-benzoxazin-3-one
CID 42847189
ethyl (3S)-1-[2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate
CID 93319660
N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide
CID 46034434
N-ethyl-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46155140
6-[2-(2,4-difluorophenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one
CID 42846792
2-[6-[2-(2-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 46035011
N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034421
5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 46034424
N-ethyl-2-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]acetamide
CID 42847180

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one (CID 42847209) is 4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one is CCN1CCN(C(=O)CN2C(=O)COc3ccc(C(=O)COc4ccccc4F)cc32)CC1.
What is the InChIKey of 4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one?
The InChIKey is GDJKUYKSDSHDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-2-26-9-11-27(12-10-26)23(30)14-28-19-13-17(7-8-22(19)33-16-24(28)31)20(29)15-32-21-6-4-3-5-18(21)25/h3-8,13H,2,9-12,14-16H2,1H3.
What are the key properties of 4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one?
4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one has a molecular weight of 455.49 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 42847209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).