7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one

C20H23N3O2 — CID 19752235

IUPAC7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(CCN3CCN(c4ccccc4)CC3)ccc2N1
InChIInChI=1S/C20H23N3O2/c24-20-15-25-19-14-16(6-7-18(19)21-20)8-9-22-10-12-23(13-11-22)17-4-2-1-3-5-17/h1-7,14H,8-13,15H2,(H,21,24)
InChIKeySJOSAHOCHUUEMO-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.38
Rot. Bonds4

About 7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one

7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 19752235) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID19752235
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(CCN3CCN(c4ccccc4)CC3)ccc2N1
InChIInChI=1S/C20H23N3O2/c24-20-15-25-19-14-16(6-7-18(19)21-20)8-9-22-10-12-23(13-11-22)17-4-2-1-3-5-17/h1-7,14H,8-13,15H2,(H,21,24)
InChIKeySJOSAHOCHUUEMO-UHFFFAOYSA-N
XLogP2.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
CID 116994731
7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one
CID 116994736
6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 58896923
6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10073139
6-[3-(4-quinolin-2-ylpiperazin-1-yl)propyl]-4H-1,4-benzoxazin-3-one
CID 10363755
2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde
CID 130015202
6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 129186540
6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10429675
7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 168924982
6-[3-(4-phenylpiperazin-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 11089822
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39982310
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)piperazine;hydrochloride
CID 53329789

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one (CID 19752235) is 7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(CCN3CCN(c4ccccc4)CC3)ccc2N1.
What is the InChIKey of 7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SJOSAHOCHUUEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c24-20-15-25-19-14-16(6-7-18(19)21-20)8-9-22-10-12-23(13-11-22)17-4-2-1-3-5-17/h1-7,14H,8-13,15H2,(H,21,24).
What are the key properties of 7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one?
7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 337.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 19752235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).