4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one

C22H24ClN3O3 — CID 4007709

IUPAC4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2CCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H24ClN3O3/c1-16-5-6-19-20(13-16)29-15-22(28)26(19)8-7-21(27)25-11-9-24(10-12-25)18-4-2-3-17(23)14-18/h2-6,13-14H,7-12,15H2,1H3
InChIKeyUETJJOYMRYZXSL-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.11
Rot. Bonds4

About 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one

4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one (PubChem CID 4007709) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one
PubChem CID4007709
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2CCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H24ClN3O3/c1-16-5-6-19-20(13-16)29-15-22(28)26(19)8-7-21(27)25-11-9-24(10-12-25)18-4-2-3-17(23)14-18/h2-6,13-14H,7-12,15H2,1H3
InChIKeyUETJJOYMRYZXSL-UHFFFAOYSA-N
XLogP3.11
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one
CID 10739734
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one
CID 46857251
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one
CID 3618760
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
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-propylpropanamide
CID 42786112
3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017492
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide
CID 3282711
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 3640515
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one
CID 109019615
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
CID 5055436

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one (CID 4007709) is 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)OCC(=O)N2CCC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one?
The InChIKey is UETJJOYMRYZXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-16-5-6-19-20(13-16)29-15-22(28)26(19)8-7-21(27)25-11-9-24(10-12-25)18-4-2-3-17(23)14-18/h2-6,13-14H,7-12,15H2,1H3.
What are the key properties of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one?
4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one has a molecular weight of 413.91 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 4007709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).