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

C29H36N4O — CID 30726164

IUPAC4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc(CCCN2CCOc3ccc(CN4CCN(Cc5ccccn5)CC4)cc3C2)cc1
InChIInChI=1S/C29H36N4O/c1-2-7-25(8-3-1)9-6-14-31-19-20-34-29-12-11-26(21-27(29)23-31)22-32-15-17-33(18-16-32)24-28-10-4-5-13-30-28/h1-5,7-8,10-13,21H,6,9,14-20,22-24H2
InChIKeyCIRFFILXFWFUED-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.23
Rot. Bonds8

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

4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 30726164) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is 4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID30726164
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC Name4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc(CCCN2CCOc3ccc(CN4CCN(Cc5ccccn5)CC4)cc3C2)cc1
InChIInChI=1S/C29H36N4O/c1-2-7-25(8-3-1)9-6-14-31-19-20-34-29-12-11-26(21-27(29)23-31)22-32-15-17-33(18-16-32)24-28-10-4-5-13-30-28/h1-5,7-8,10-13,21H,6,9,14-20,22-24H2
InChIKeyCIRFFILXFWFUED-UHFFFAOYSA-N
XLogP4.23
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26331674
4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463539
(1R)-2-phenyl-1-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42166084
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
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
4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465051
2-[4-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
CID 45245551
7-(morpholin-4-ylmethyl)-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465228
7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 20706253
15-(3-hydroxypropyl)-11-(pyridin-2-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 110073024
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-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 30726164) is 4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is c1ccc(CCCN2CCOc3ccc(CN4CCN(Cc5ccccn5)CC4)cc3C2)cc1.
What is the InChIKey of 4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is CIRFFILXFWFUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O/c1-2-7-25(8-3-1)9-6-14-31-19-20-34-29-12-11-26(21-27(29)23-31)22-32-15-17-33(18-16-32)24-28-10-4-5-13-30-28/h1-5,7-8,10-13,21H,6,9,14-20,22-24H2.
What are the key properties of 4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 456.63 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 30726164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).