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

C21H25N5O2 — CID 18328121

IUPAC4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OC=CN1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H25N5O2/c27-20-18-6-1-2-7-19(18)28-17-16-25(20)11-4-3-10-24-12-14-26(15-13-24)21-22-8-5-9-23-21/h1-2,5-9,16-17H,3-4,10-15H2
InChIKeyABUKAEDIXPYQSW-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.38
Rot. Bonds6

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

4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one (PubChem CID 18328121) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
PubChem CID18328121
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OC=CN1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H25N5O2/c27-20-18-6-1-2-7-19(18)28-17-16-25(20)11-4-3-10-24-12-14-26(15-13-24)21-22-8-5-9-23-21/h1-2,5-9,16-17H,3-4,10-15H2
InChIKeyABUKAEDIXPYQSW-UHFFFAOYSA-N
XLogP2.38
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one (CID 18328121) is 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one is O=C1c2ccccc2OC=CN1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The InChIKey is ABUKAEDIXPYQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c27-20-18-6-1-2-7-19(18)28-17-16-25(20)11-4-3-10-24-12-14-26(15-13-24)21-22-8-5-9-23-21/h1-2,5-9,16-17H,3-4,10-15H2.
What are the key properties of 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one has a molecular weight of 379.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 18328121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).