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

C19H20ClN3O2 — CID 10642106

IUPAC6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2N1
InChIInChI=1S/C19H20ClN3O2/c20-15-2-4-16(5-3-15)23-9-7-22(8-10-23)12-14-1-6-18-17(11-14)21-19(24)13-25-18/h1-6,11H,7-10,12-13H2,(H,21,24)
InChIKeyXJCFFIUVQKFBHI-UHFFFAOYSA-N
MW357.84 g/mol
LogP2.99
Rot. Bonds3

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

6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10642106) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID10642106
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2N1
InChIInChI=1S/C19H20ClN3O2/c20-15-2-4-16(5-3-15)23-9-7-22(8-10-23)12-14-1-6-18-17(11-14)21-19(24)13-25-18/h1-6,11H,7-10,12-13H2,(H,21,24)
InChIKeyXJCFFIUVQKFBHI-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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 10642106) is 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2N1.
What is the InChIKey of 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is XJCFFIUVQKFBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c20-15-2-4-16(5-3-15)23-9-7-22(8-10-23)12-14-1-6-18-17(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-(4-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
6-[[4-(4-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-(4-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10642106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).