4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C24H32N4O — CID 126463539

IUPAC4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc(CN2CCN(Cc3ccc4c(c3)CN(C3CCC3)CCO4)CC2)nc1
InChIInChI=1S/C24H32N4O/c1-2-9-25-22(4-1)19-27-12-10-26(11-13-27)17-20-7-8-24-21(16-20)18-28(14-15-29-24)23-5-3-6-23/h1-2,4,7-9,16,23H,3,5-6,10-15,17-19H2
InChIKeyIKDXJESOMMZFFJ-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.15
Rot. Bonds5

About 4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 126463539) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is 4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID126463539
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc(CN2CCN(Cc3ccc4c(c3)CN(C3CCC3)CCO4)CC2)nc1
InChIInChI=1S/C24H32N4O/c1-2-9-25-22(4-1)19-27-12-10-26(11-13-27)17-20-7-8-24-21(16-20)18-28(14-15-29-24)23-5-3-6-23/h1-2,4,7-9,16,23H,3,5-6,10-15,17-19H2
InChIKeyIKDXJESOMMZFFJ-UHFFFAOYSA-N
XLogP3.15
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 30726164
7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26331674
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
CID 45228033
2-(2,6-difluorophenyl)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 118755354
(5-methyl-1,2-oxazol-3-yl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 118756899
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129007714
2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 29256748
1-cycloheptyl-4-(pyridin-2-ylmethyl)piperazine
CID 787097
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
CID 75428219
(1R)-2-phenyl-1-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42166084
4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465051
4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126462983

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 126463539) is 4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is c1ccc(CN2CCN(Cc3ccc4c(c3)CN(C3CCC3)CCO4)CC2)nc1.
What is the InChIKey of 4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is IKDXJESOMMZFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O/c1-2-9-25-22(4-1)19-27-12-10-26(11-13-27)17-20-7-8-24-21(16-20)18-28(14-15-29-24)23-5-3-6-23/h1-2,4,7-9,16,23H,3,5-6,10-15,17-19H2.
What are the key properties of 4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 392.55 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 126463539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).