3-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one

C22H27N5O2 — CID 18328103

IUPAC3-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCC1=COc2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H27N5O2/c1-18-17-29-20-8-3-2-7-19(20)21(28)27(18)12-5-4-11-25-13-15-26(16-14-25)22-23-9-6-10-24-22/h2-3,6-10,17H,4-5,11-16H2,1H3
InChIKeyOHIMWQXBTPNPOS-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.77
Rot. Bonds6

About 3-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one

3-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one (PubChem CID 18328103) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
PubChem CID18328103
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name3-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCC1=COc2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H27N5O2/c1-18-17-29-20-8-3-2-7-19(20)21(28)27(18)12-5-4-11-25-13-15-26(16-14-25)22-23-9-6-10-24-22/h2-3,6-10,17H,4-5,11-16H2,1H3
InChIKeyOHIMWQXBTPNPOS-UHFFFAOYSA-N
XLogP2.77
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one 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 3-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The IUPAC name of 3-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one (CID 18328103) is 3-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for 3-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for 3-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one is CC1=COc2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The InChIKey is OHIMWQXBTPNPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-18-17-29-20-8-3-2-7-19(20)21(28)27(18)12-5-4-11-25-13-15-26(16-14-25)22-23-9-6-10-24-22/h2-3,6-10,17H,4-5,11-16H2,1H3.
What are the key properties of 3-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
3-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one has a molecular weight of 393.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 18328103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).