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

C18H21N5O4 — CID 22036369

IUPAC8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2OCCOc2nccnc2N2CCNCC2)N1
InChIInChI=1S/C18H21N5O4/c24-15-12-27-16-13(22-15)2-1-3-14(16)25-10-11-26-18-17(20-4-5-21-18)23-8-6-19-7-9-23/h1-5,19H,6-12H2,(H,22,24)
InChIKeyOBHKRFVTODKUAK-UHFFFAOYSA-N
MW371.40 g/mol
LogP0.67
Rot. Bonds6

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

8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-4H-1,4-benzoxazin-3-one (PubChem CID 22036369) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-4H-1,4-benzoxazin-3-one
PubChem CID22036369
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2OCCOc2nccnc2N2CCNCC2)N1
InChIInChI=1S/C18H21N5O4/c24-15-12-27-16-13(22-15)2-1-3-14(16)25-10-11-26-18-17(20-4-5-21-18)23-8-6-19-7-9-23/h1-5,19H,6-12H2,(H,22,24)
InChIKeyOBHKRFVTODKUAK-UHFFFAOYSA-N
XLogP0.67
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]quinoline
CID 22036264
5-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]quinoxaline
CID 22036271
2-[2-(2,6-difluorophenoxy)ethoxy]-3-piperazin-1-ylpyrazine
CID 22036368
7-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1H-indole
CID 22036358
2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-piperazin-1-ylpyrazine
CID 22036488
(E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine
CID 22036400
N-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline
CID 22036521
5-nitro-8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]quinoline
CID 22036476
2-piperazin-1-yl-3-(2-thiophen-3-yloxyethoxy)pyrazine
CID 22036428
2-[2-[(6-chloro-3-pyridinyl)oxy]ethoxy]-3-piperazin-1-ylpyrazine
CID 22036286
9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232263
1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine
CID 139939327

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-4H-1,4-benzoxazin-3-one (CID 22036369) is 8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-4H-1,4-benzoxazin-3-one is O=C1COc2c(cccc2OCCOc2nccnc2N2CCNCC2)N1.
What is the InChIKey of 8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-4H-1,4-benzoxazin-3-one?
The InChIKey is OBHKRFVTODKUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c24-15-12-27-16-13(22-15)2-1-3-14(16)25-10-11-26-18-17(20-4-5-21-18)23-8-6-19-7-9-23/h1-5,19H,6-12H2,(H,22,24).
What are the key properties of 8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-4H-1,4-benzoxazin-3-one?
8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-4H-1,4-benzoxazin-3-one has a molecular weight of 371.40 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22036369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).