(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

C25H29N5O3 — CID 118756899

IUPAC(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
SMILESCc1cc(C(=O)N2CCOc3ccc(CN4CCN(Cc5ccccn5)CC4)cc3C2)no1
InChIInChI=1S/C25H29N5O3/c1-19-14-23(27-33-19)25(31)30-12-13-32-24-6-5-20(15-21(24)17-30)16-28-8-10-29(11-9-28)18-22-4-2-3-7-26-22/h2-7,14-15H,8-13,16-18H2,1H3
InChIKeyGPSHPZZVZVHHPX-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.73
Rot. Bonds5

About (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

(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 (PubChem CID 118756899) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118756899
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name(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
SMILESCc1cc(C(=O)N2CCOc3ccc(CN4CCN(Cc5ccccn5)CC4)cc3C2)no1
InChIInChI=1S/C25H29N5O3/c1-19-14-23(27-33-19)25(31)30-12-13-32-24-6-5-20(15-21(24)17-30)16-28-8-10-29(11-9-28)18-22-4-2-3-7-26-22/h2-7,14-15H,8-13,16-18H2,1H3
InChIKeyGPSHPZZVZVHHPX-UHFFFAOYSA-N
XLogP2.73
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
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
4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463539
4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 30726164
1-[4-[[4-(2-chloropyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 118755947
[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42483168
[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrazin-2-ylmethanone
CID 26352839
1-[4-[[4-(imidazo[1,2-a]pyridine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 29219520
7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26331674
(3-chlorothiophen-2-yl)-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 30852393
3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 91921094
(6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 26325136

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(=O)N2CCOc3ccc(CN4CCN(Cc5ccccn5)CC4)cc3C2)no1.
What is the InChIKey of (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?
The InChIKey is GPSHPZZVZVHHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-19-14-23(27-33-19)25(31)30-12-13-32-24-6-5-20(15-21(24)17-30)16-28-8-10-29(11-9-28)18-22-4-2-3-7-26-22/h2-7,14-15H,8-13,16-18H2,1H3.
What are the key properties of (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?
(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 has a molecular weight of 447.54 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118756899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).