3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one

C22H22N4O2 — CID 10109945

IUPAC3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CCN(c2nccc3ccccc23)CC1
InChIInChI=1S/C22H22N4O2/c27-22-26(19-7-3-4-8-20(19)28-22)16-13-24-11-14-25(15-12-24)21-18-6-2-1-5-17(18)9-10-23-21/h1-10H,11-16H2
InChIKeyLPEUODSMHVEWDT-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.96
Rot. Bonds4

About 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one

3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one (PubChem CID 10109945) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
PubChem CID10109945
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CCN(c2nccc3ccccc23)CC1
InChIInChI=1S/C22H22N4O2/c27-22-26(19-7-3-4-8-20(19)28-22)16-13-24-11-14-25(15-12-24)21-18-6-2-1-5-17(18)9-10-23-21/h1-10H,11-16H2
InChIKeyLPEUODSMHVEWDT-UHFFFAOYSA-N
XLogP2.96
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-[1,3]oxazolo[5,4-b]pyridin-2-one
CID 10429498
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one
CID 155549145
3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 50965892
3-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 56705602
1-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-3,4-dihydroquinolin-2-one
CID 10293541
3-[2-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 77081794
3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 34182716
3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 34199927
3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59629994
3-[2-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 94032087
3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 122367613

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one (CID 10109945) is 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCN1CCN(c2nccc3ccccc23)CC1.
What is the InChIKey of 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one?
The InChIKey is LPEUODSMHVEWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-22-26(19-7-3-4-8-20(19)28-22)16-13-24-11-14-25(15-12-24)21-18-6-2-1-5-17(18)9-10-23-21/h1-10H,11-16H2.
What are the key properties of 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one?
3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one has a molecular weight of 374.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 10109945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).