(5-ethyl-1,2-oxazol-3-yl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C26H31N5O3 — CID 28730046

IUPAC(5-ethyl-1,2-oxazol-3-yl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1cc(C(=O)N2CCOc3ccc(CN4CCN(Cc5ccccn5)CC4)cc3C2)no1
InChIInChI=1S/C26H31N5O3/c1-2-23-16-24(28-34-23)26(32)31-13-14-33-25-7-6-20(15-21(25)18-31)17-29-9-11-30(12-10-29)19-22-5-3-4-8-27-22/h3-8,15-16H,2,9-14,17-19H2,1H3
InChIKeyIJPXKBVVSAYORG-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.98
Rot. Bonds6

About (5-ethyl-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-ethyl-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 28730046) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is (5-ethyl-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-ethyl-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 CID28730046
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name(5-ethyl-1,2-oxazol-3-yl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1cc(C(=O)N2CCOc3ccc(CN4CCN(Cc5ccccn5)CC4)cc3C2)no1
InChIInChI=1S/C26H31N5O3/c1-2-23-16-24(28-34-23)26(32)31-13-14-33-25-7-6-20(15-21(25)18-31)17-29-9-11-30(12-10-29)19-22-5-3-4-8-27-22/h3-8,15-16H,2,9-14,17-19H2,1H3
InChIKeyIJPXKBVVSAYORG-UHFFFAOYSA-N
XLogP2.98
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5-ethyl-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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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-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-ethyl-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 28730046) is (5-ethyl-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-ethyl-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-ethyl-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 CCc1cc(C(=O)N2CCOc3ccc(CN4CCN(Cc5ccccn5)CC4)cc3C2)no1.
What is the InChIKey of (5-ethyl-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 IJPXKBVVSAYORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-2-23-16-24(28-34-23)26(32)31-13-14-33-25-7-6-20(15-21(25)18-31)17-29-9-11-30(12-10-29)19-22-5-3-4-8-27-22/h3-8,15-16H,2,9-14,17-19H2,1H3.
What are the key properties of (5-ethyl-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-ethyl-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 461.57 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-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 28730046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).