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

C24H27N5O3 — CID 29254745

IUPAC(4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1ncoc1C(=O)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1
InChIInChI=1S/C24H27N5O3/c1-18-23(32-17-26-18)24(30)29-12-13-31-21-6-5-19(14-20(21)16-29)15-27-8-10-28(11-9-27)22-4-2-3-7-25-22/h2-7,14,17H,8-13,15-16H2,1H3
InChIKeyMUIHSYJOEQJZCJ-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.74
Rot. Bonds4

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

(4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 29254745) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID29254745
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name(4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1ncoc1C(=O)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1
InChIInChI=1S/C24H27N5O3/c1-18-23(32-17-26-18)24(30)29-12-13-31-21-6-5-19(14-20(21)16-29)15-27-8-10-28(11-9-27)22-4-2-3-7-25-22/h2-7,14,17H,8-13,15-16H2,1H3
InChIKeyMUIHSYJOEQJZCJ-UHFFFAOYSA-N
XLogP2.74
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 29254745) is (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1ncoc1C(=O)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1.
What is the InChIKey of (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is MUIHSYJOEQJZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-18-23(32-17-26-18)24(30)29-12-13-31-21-6-5-19(14-20(21)16-29)15-27-8-10-28(11-9-27)22-4-2-3-7-25-22/h2-7,14,17H,8-13,15-16H2,1H3.
What are the key properties of (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 433.51 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-oxazol-5-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 29254745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).