4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one

C21H22FN3O3 — CID 46857251

IUPAC4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3O3/c1-15-2-7-18-19(12-15)28-14-21(27)25(18)13-20(26)24-10-8-23(9-11-24)17-5-3-16(22)4-6-17/h2-7,12H,8-11,13-14H2,1H3
InChIKeyFFQCCGOWWFTUNQ-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.21
Rot. Bonds3

About 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one

4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one (PubChem CID 46857251) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one
PubChem CID46857251
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3O3/c1-15-2-7-18-19(12-15)28-14-21(27)25(18)13-20(26)24-10-8-23(9-11-24)17-5-3-16(22)4-6-17/h2-7,12H,8-11,13-14H2,1H3
InChIKeyFFQCCGOWWFTUNQ-UHFFFAOYSA-N
XLogP2.21
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

7-methyl-4-(2-oxo-2-piperazin-1-ylethyl)-1,4-benzoxazin-3-one
CID 39161811
7-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 3956945
N,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012382
4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one
CID 4007709
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
CID 5055436
7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 39276711
4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4018200
(5S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 9207232
2-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 21277886
N-[(2R)-butan-2-yl]-2-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 7495255
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 20928916
4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012363

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one (CID 46857251) is 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)OCC(=O)N2CC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one?
The InChIKey is FFQCCGOWWFTUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-15-2-7-18-19(12-15)28-14-21(27)25(18)13-20(26)24-10-8-23(9-11-24)17-5-3-16(22)4-6-17/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one?
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one has a molecular weight of 383.42 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 46857251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).