4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one

C21H22ClN3O3 — CID 120802372

IUPAC4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCC(=O)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O3/c22-16-5-3-4-15(12-16)18-13-23-9-11-25(18)20(26)8-10-24-17-6-1-2-7-19(17)28-14-21(24)27/h1-7,12,18,23H,8-11,13-14H2
InChIKeyMYZUZRBIBSWBRL-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.63
Rot. Bonds4

About 4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one

4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one (PubChem CID 120802372) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
PubChem CID120802372
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCC(=O)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O3/c22-16-5-3-4-15(12-16)18-13-23-9-11-25(18)20(26)8-10-24-17-6-1-2-7-19(17)28-14-21(24)27/h1-7,12,18,23H,8-11,13-14H2
InChIKeyMYZUZRBIBSWBRL-UHFFFAOYSA-N
XLogP2.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 120802401
4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120877849
4-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 120739668
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone
CID 120802068
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4-dimethylpentan-1-one;hydrochloride
CID 120803430
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 120802347
4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 41023287
1-[2-(3-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 120802381
3-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
CID 120801960
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one
CID 120803387
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120803593

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one (CID 120802372) is 4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCC(=O)N1CCNCC1c1cccc(Cl)c1.
What is the InChIKey of 4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The InChIKey is MYZUZRBIBSWBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-16-5-3-4-15(12-16)18-13-23-9-11-25(18)20(26)8-10-24-17-6-1-2-7-19(17)28-14-21(24)27/h1-7,12,18,23H,8-11,13-14H2.
What are the key properties of 4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one has a molecular weight of 399.88 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 120802372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).