6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine

C23H23N5O — CID 166248513

IUPAC6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine
SMILESc1ccc2c(c1)N=C(N1CCN(CCc3cnccn3)CC1)c1ccccc1O2
InChIInChI=1S/C23H23N5O/c1-3-7-21-19(5-1)23(26-20-6-2-4-8-22(20)29-21)28-15-13-27(14-16-28)12-9-18-17-24-10-11-25-18/h1-8,10-11,17H,9,12-16H2
InChIKeyLCIHWFLNGDJHEF-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.52
Rot. Bonds3

About 6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine

6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine (PubChem CID 166248513) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine
PubChem CID166248513
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine
SMILESc1ccc2c(c1)N=C(N1CCN(CCc3cnccn3)CC1)c1ccccc1O2
InChIInChI=1S/C23H23N5O/c1-3-7-21-19(5-1)23(26-20-6-2-4-8-22(20)29-21)28-15-13-27(14-16-28)12-9-18-17-24-10-11-25-18/h1-8,10-11,17H,9,12-16H2
InChIKeyLCIHWFLNGDJHEF-UHFFFAOYSA-N
XLogP3.52
TPSA53.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 18940413
6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine
CID 67943518
1-[2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)ethyl]imidazolidin-2-one
CID 166248297
6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 166271418
(2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol
CID 166370801
6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 70036913
6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine
CID 169243601
4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide
CID 166248279
2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide
CID 166430615
2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol
CID 10222040
6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 10179297
6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 46335399

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine?
The IUPAC name of 6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine (CID 166248513) is 6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine is c1ccc2c(c1)N=C(N1CCN(CCc3cnccn3)CC1)c1ccccc1O2.
What is the InChIKey of 6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine?
The InChIKey is LCIHWFLNGDJHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c1-3-7-21-19(5-1)23(26-20-6-2-4-8-22(20)29-21)28-15-13-27(14-16-28)12-9-18-17-24-10-11-25-18/h1-8,10-11,17H,9,12-16H2.
What are the key properties of 6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine?
6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine has a molecular weight of 385.47 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 166248513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).