6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one

C23H24N4O2 — CID 10023176

IUPAC6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCN3CCN(c4nccc5ccccc45)CC3)cc2N1
InChIInChI=1S/C23H24N4O2/c28-22-16-29-21-6-5-17(15-20(21)25-22)8-10-26-11-13-27(14-12-26)23-19-4-2-1-3-18(19)7-9-24-23/h1-7,9,15H,8,10-14,16H2,(H,25,28)
InChIKeyBPWHCSFECAFTAM-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.93
Rot. Bonds4

About 6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one

6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10023176) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID10023176
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCN3CCN(c4nccc5ccccc45)CC3)cc2N1
InChIInChI=1S/C23H24N4O2/c28-22-16-29-21-6-5-17(15-20(21)25-22)8-10-26-11-13-27(14-12-26)23-19-4-2-1-3-18(19)7-9-24-23/h1-7,9,15H,8,10-14,16H2,(H,25,28)
InChIKeyBPWHCSFECAFTAM-UHFFFAOYSA-N
XLogP2.93
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one (CID 10023176) is 6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CCN3CCN(c4nccc5ccccc45)CC3)cc2N1.
What is the InChIKey of 6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BPWHCSFECAFTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c28-22-16-29-21-6-5-17(15-20(21)25-22)8-10-26-11-13-27(14-12-26)23-19-4-2-1-3-18(19)7-9-24-23/h1-7,9,15H,8,10-14,16H2,(H,25,28).
What are the key properties of 6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one?
6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 388.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10023176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).