(2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol

C21H25N3O2 — CID 166370801

IUPAC(2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol
SMILESCC[C@H](O)CN1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2/c1-2-16(25)15-23-11-13-24(14-12-23)21-17-7-3-5-9-19(17)26-20-10-6-4-8-18(20)22-21/h3-10,16,25H,2,11-15H2,1H3/t16-/m0/s1
InChIKeyAPMYUGNLNMGHQT-INIZCTEOSA-N
MW351.45 g/mol
LogP3.26
Rot. Bonds3

About (2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol

(2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol (PubChem CID 166370801) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol
PubChem CID166370801
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol
SMILESCC[C@H](O)CN1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2/c1-2-16(25)15-23-11-13-24(14-12-23)21-17-7-3-5-9-19(17)26-20-10-6-4-8-18(20)22-21/h3-10,16,25H,2,11-15H2,1H3/t16-/m0/s1
InChIKeyAPMYUGNLNMGHQT-INIZCTEOSA-N
XLogP3.26
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol with MolForge

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Related Compounds

6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 18940413
1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 11603262
6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 166271418
6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 10179297
6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 166248513
2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol
CID 10222040
2-[4-(2-hydroxybutyl)piperazin-1-yl]phenol
CID 111105846
2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 42649468
10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 18940416
4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 46335361
6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride
CID 68949570
1-(4-benzylpiperazin-1-yl)butan-2-ol
CID 60885718

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol?
The IUPAC name of (2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol (CID 166370801) is (2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol?
The canonical SMILES for (2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol is CC[C@H](O)CN1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of (2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol?
The InChIKey is APMYUGNLNMGHQT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-2-16(25)15-23-11-13-24(14-12-23)21-17-7-3-5-9-19(17)26-20-10-6-4-8-18(20)22-21/h3-10,16,25H,2,11-15H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol?
(2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol has a molecular weight of 351.45 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol is sourced from PubChem (CID 166370801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).