4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one

C22H24FN3O3 — CID 75768350

IUPAC4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)(C(=O)N2CCN(c3ccccc3F)CC2)Oc2ccccc21
InChIInChI=1S/C22H24FN3O3/c1-3-26-18-10-6-7-11-19(18)29-22(2,21(26)28)20(27)25-14-12-24(13-15-25)17-9-5-4-8-16(17)23/h4-11H,3,12-15H2,1-2H3
InChIKeyBFVXQJZUMHMMFT-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.68
Rot. Bonds3

About 4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one

4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 75768350) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID75768350
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)(C(=O)N2CCN(c3ccccc3F)CC2)Oc2ccccc21
InChIInChI=1S/C22H24FN3O3/c1-3-26-18-10-6-7-11-19(18)29-22(2,21(26)28)20(27)25-14-12-24(13-15-25)17-9-5-4-8-16(17)23/h4-11H,3,12-15H2,1-2H3
InChIKeyBFVXQJZUMHMMFT-UHFFFAOYSA-N
XLogP2.68
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one
CID 75768417
4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
CID 75768443
(2R)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 95102393
N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768405
4-(2-fluorophenyl)-N,N-dimethylpiperazine-1-carboxamide
CID 3757399
N-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide
CID 75769431
4-ethyl-N-(furan-2-ylmethyl)-N,2-dimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768333
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42936420
(1-aminocyclobutyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 81179571
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 18106218
[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylpiperidin-3-yl)methanone
CID 119946056
ethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
CID 3597509

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one (CID 75768350) is 4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one is CCN1C(=O)C(C)(C(=O)N2CCN(c3ccccc3F)CC2)Oc2ccccc21.
What is the InChIKey of 4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is BFVXQJZUMHMMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-3-26-18-10-6-7-11-19(18)29-22(2,21(26)28)20(27)25-14-12-24(13-15-25)17-9-5-4-8-16(17)23/h4-11H,3,12-15H2,1-2H3.
What are the key properties of 4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one?
4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 397.45 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 75768350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).