6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one

C19H20ClN3O2 — CID 21263905

IUPAC6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CN3CCN(c4ccccc4Cl)CC3)cc2N1
InChIInChI=1S/C19H20ClN3O2/c20-15-3-1-2-4-17(15)23-9-7-22(8-10-23)12-14-5-6-18-16(11-14)21-19(24)13-25-18/h1-6,11H,7-10,12-13H2,(H,21,24)
InChIKeyVXIJULJNEBZDDL-UHFFFAOYSA-N
MW357.84 g/mol
LogP2.99
Rot. Bonds3

About 6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one

6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 21263905) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID21263905
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CN3CCN(c4ccccc4Cl)CC3)cc2N1
InChIInChI=1S/C19H20ClN3O2/c20-15-3-1-2-4-17(15)23-9-7-22(8-10-23)12-14-5-6-18-16(11-14)21-19(24)13-25-18/h1-6,11H,7-10,12-13H2,(H,21,24)
InChIKeyVXIJULJNEBZDDL-UHFFFAOYSA-N
XLogP2.99
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride
CID 22326733
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid
CID 66716813
7-(4-benzylpiperazin-1-yl)sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548481
6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 66717068
N-methyl-5-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189557
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-[(2,6-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075638
7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 15431691
6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10073139
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 168924982
6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 86903543

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 21263905) is 6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CN3CCN(c4ccccc4Cl)CC3)cc2N1.
What is the InChIKey of 6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VXIJULJNEBZDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c20-15-3-1-2-4-17(15)23-9-7-22(8-10-23)12-14-5-6-18-16(11-14)21-19(24)13-25-18/h1-6,11H,7-10,12-13H2,(H,21,24).
What are the key properties of 6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 357.84 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 21263905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).