6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one

C20H19ClFN3O3 — CID 39068946

IUPAC6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one
SMILESO=C1CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2cc(Cl)ccc2O1
InChIInChI=1S/C20H19ClFN3O3/c21-14-1-6-18-17(11-14)25(13-20(27)28-18)12-19(26)24-9-7-23(8-10-24)16-4-2-15(22)3-5-16/h1-6,11H,7-10,12-13H2
InChIKeyXRPLKGBKBADLMA-UHFFFAOYSA-N
MW403.84 g/mol
LogP2.55
Rot. Bonds3

About 6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one

6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one (PubChem CID 39068946) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is 6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one
PubChem CID39068946
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC Name6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one
SMILESO=C1CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2cc(Cl)ccc2O1
InChIInChI=1S/C20H19ClFN3O3/c21-14-1-6-18-17(11-14)25(13-20(27)28-18)12-19(26)24-9-7-23(8-10-24)16-4-2-15(22)3-5-16/h1-6,11H,7-10,12-13H2
InChIKeyXRPLKGBKBADLMA-UHFFFAOYSA-N
XLogP2.55
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39069027
ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate
CID 39068993
6-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzoxazin-2-one
CID 39068926
6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068899
N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide
CID 39068952
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one
CID 39068783
6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one
CID 39068799
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide
CID 39067301
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688043
2-(2,5-dichloroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002270
2-(2,4-dichlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 2304004
1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid
CID 39068831

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one?
The IUPAC name of 6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one (CID 39068946) is 6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one?
The canonical SMILES for 6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one is O=C1CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2cc(Cl)ccc2O1.
What is the InChIKey of 6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one?
The InChIKey is XRPLKGBKBADLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c21-14-1-6-18-17(11-14)25(13-20(27)28-18)12-19(26)24-9-7-23(8-10-24)16-4-2-15(22)3-5-16/h1-6,11H,7-10,12-13H2.
What are the key properties of 6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one?
6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one has a molecular weight of 403.84 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one is sourced from PubChem (CID 39068946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).