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

C23H26FN3O3 — CID 75768417

IUPAC4-ethyl-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)(C(=O)N2CCN(Cc3ccccc3F)CC2)Oc2ccccc21
InChIInChI=1S/C23H26FN3O3/c1-3-27-19-10-6-7-11-20(19)30-23(2,22(27)29)21(28)26-14-12-25(13-15-26)16-17-8-4-5-9-18(17)24/h4-11H,3,12-16H2,1-2H3
InChIKeyUZHAEJCLDCDEKQ-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.67
Rot. Bonds4

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

4-ethyl-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 75768417) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-ethyl-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID75768417
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name4-ethyl-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)(C(=O)N2CCN(Cc3ccccc3F)CC2)Oc2ccccc21
InChIInChI=1S/C23H26FN3O3/c1-3-27-19-10-6-7-11-20(19)30-23(2,22(27)29)21(28)26-14-12-25(13-15-26)16-17-8-4-5-9-18(17)24/h4-11H,3,12-16H2,1-2H3
InChIKeyUZHAEJCLDCDEKQ-UHFFFAOYSA-N
XLogP2.67
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.67
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)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one
CID 75768350
4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 75768416
4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
CID 75768443
6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 75796387
N-butyl-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768303
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
N,4-bis[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534923
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 51074617
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one
CID 75768029
N,N-diethyl-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 78788102
ethyl 3-ethyl-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 17025222
(2R)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 95102393

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one (CID 75768417) is 4-ethyl-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one is CCN1C(=O)C(C)(C(=O)N2CCN(Cc3ccccc3F)CC2)Oc2ccccc21.
What is the InChIKey of 4-ethyl-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is UZHAEJCLDCDEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-3-27-19-10-6-7-11-20(19)30-23(2,22(27)29)21(28)26-14-12-25(13-15-26)16-17-8-4-5-9-18(17)24/h4-11H,3,12-16H2,1-2H3.
What are the key properties of 4-ethyl-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one?
4-ethyl-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 411.48 g/mol, XLogP of 2.67, 4 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)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 75768417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).