8-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one

C28H29N3O5 — CID 122196008

IUPAC8-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)N1
InChIInChI=1S/C28H29N3O5/c32-21(18-35-25-12-5-4-9-22(25)27(34)20-7-2-1-3-8-20)17-30-13-15-31(16-14-30)24-11-6-10-23-28(24)36-19-26(33)29-23/h1-12,21,32H,13-19H2,(H,29,33)
InChIKeyLLNGPIQOLNBVEZ-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.81
Rot. Bonds8

About 8-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one

8-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 122196008) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 8-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one
PubChem CID122196008
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name8-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)N1
InChIInChI=1S/C28H29N3O5/c32-21(18-35-25-12-5-4-9-22(25)27(34)20-7-2-1-3-8-20)17-30-13-15-31(16-14-30)24-11-6-10-23-28(24)36-19-26(33)29-23/h1-12,21,32H,13-19H2,(H,29,33)
InChIKeyLLNGPIQOLNBVEZ-UHFFFAOYSA-N
XLogP2.81
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 10598951
1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one
CID 73348151
2-[4-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperazin-1-yl]benzoic acid
CID 19610469
[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone
CID 57385271
4-(3-oxo-4H-1,4-benzoxazin-8-yl)-N-phenylpiperazine-1-carboxamide
CID 110664161
1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 57400740
1-[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 57391044
5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid
CID 12899470
8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one
CID 110664148
[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 2147530
N-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 57259350
5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 155559588

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one (CID 122196008) is 8-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2c(cccc2N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)N1.
What is the InChIKey of 8-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is LLNGPIQOLNBVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c32-21(18-35-25-12-5-4-9-22(25)27(34)20-7-2-1-3-8-20)17-30-13-15-31(16-14-30)24-11-6-10-23-28(24)36-19-26(33)29-23/h1-12,21,32H,13-19H2,(H,29,33).
What are the key properties of 8-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one?
8-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 487.56 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 122196008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).