6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine

C22H22N4O2 — CID 166271418

IUPAC6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine
SMILESCc1ocnc1CN1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C22H22N4O2/c1-16-19(23-15-27-16)14-25-10-12-26(13-11-25)22-17-6-2-4-8-20(17)28-21-9-5-3-7-18(21)24-22/h2-9,15H,10-14H2,1H3
InChIKeyBSITYIIMEUTDRH-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.98
Rot. Bonds2

About 6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine

6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine (PubChem CID 166271418) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine
PubChem CID166271418
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine
SMILESCc1ocnc1CN1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C22H22N4O2/c1-16-19(23-15-27-16)14-25-10-12-26(13-11-25)22-17-6-2-4-8-20(17)28-21-9-5-3-7-18(21)24-22/h2-9,15H,10-14H2,1H3
InChIKeyBSITYIIMEUTDRH-UHFFFAOYSA-N
XLogP3.98
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 18940413
(2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol
CID 166370801
6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 166248513
4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide
CID 166248279
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
1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 11603262
2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol
CID 10222040
1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone
CID 167859936
1-[2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)ethyl]imidazolidin-2-one
CID 166248297
(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 46335352
4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid
CID 89279711

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine?
The IUPAC name of 6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine (CID 166271418) is 6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine is Cc1ocnc1CN1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of 6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine?
The InChIKey is BSITYIIMEUTDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-16-19(23-15-27-16)14-25-10-12-26(13-11-25)22-17-6-2-4-8-20(17)28-21-9-5-3-7-18(21)24-22/h2-9,15H,10-14H2,1H3.
What are the key properties of 6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine?
6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine has a molecular weight of 374.44 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 166271418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).