4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane

C21H29N5O — CID 135111107

IUPAC4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane
SMILESc1ccc(CN2CCCOC(CN3CCN(c4cnccn4)CC3)C2)cc1
InChIInChI=1S/C21H29N5O/c1-2-5-19(6-3-1)16-25-9-4-14-27-20(18-25)17-24-10-12-26(13-11-24)21-15-22-7-8-23-21/h1-3,5-8,15,20H,4,9-14,16-18H2
InChIKeyBFPIRTMMAPVYTN-UHFFFAOYSA-N
MW367.50 g/mol
LogP1.89
Rot. Bonds5

About 4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane

4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane (PubChem CID 135111107) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane
PubChem CID135111107
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane
SMILESc1ccc(CN2CCCOC(CN3CCN(c4cnccn4)CC3)C2)cc1
InChIInChI=1S/C21H29N5O/c1-2-5-19(6-3-1)16-25-9-4-14-27-20(18-25)17-24-10-12-26(13-11-24)21-15-22-7-8-23-21/h1-3,5-8,15,20H,4,9-14,16-18H2
InChIKeyBFPIRTMMAPVYTN-UHFFFAOYSA-N
XLogP1.89
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane 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

4-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 74234750
1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane
CID 70713672
(6R)-2-benzyl-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494806
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrazine
CID 14371343
(2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane
CID 124880747
5-phenyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
CID 18167942
N-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]-3-fluoropyridine-4-carboxamide
CID 124742373
3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99944117
1-benzyl-3-pyrazin-2-ylpiperidin-3-ol
CID 82013047
(4-benzylmorpholin-2-yl)methanol;4-benzyl-1,4-oxazepane
CID 66663131
4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74242478
(2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane
CID 99946385

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane?
The IUPAC name of 4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane (CID 135111107) is 4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for 4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane?
The canonical SMILES for 4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane is c1ccc(CN2CCCOC(CN3CCN(c4cnccn4)CC3)C2)cc1.
What is the InChIKey of 4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane?
The InChIKey is BFPIRTMMAPVYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-2-5-19(6-3-1)16-25-9-4-14-27-20(18-25)17-24-10-12-26(13-11-24)21-15-22-7-8-23-21/h1-3,5-8,15,20H,4,9-14,16-18H2.
What are the key properties of 4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane?
4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane has a molecular weight of 367.50 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 135111107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).