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

C22H25ClN4O2 — CID 15490956

IUPAC3-chloro-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OC=C(Cl)N1CCCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H25ClN4O2/c23-20-17-29-19-8-2-1-7-18(19)22(28)27(20)12-6-5-11-25-13-15-26(16-14-25)21-9-3-4-10-24-21/h1-4,7-10,17H,5-6,11-16H2
InChIKeyXIOIYDRBYJBMKK-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.56
Rot. Bonds6

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

3-chloro-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one (PubChem CID 15490956) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 3-chloro-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3-chloro-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
PubChem CID15490956
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name3-chloro-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OC=C(Cl)N1CCCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H25ClN4O2/c23-20-17-29-19-8-2-1-7-18(19)22(28)27(20)12-6-5-11-25-13-15-26(16-14-25)21-9-3-4-10-24-21/h1-4,7-10,17H,5-6,11-16H2
InChIKeyXIOIYDRBYJBMKK-UHFFFAOYSA-N
XLogP3.56
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The IUPAC name of 3-chloro-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one (CID 15490956) is 3-chloro-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for 3-chloro-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for 3-chloro-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one is O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-chloro-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The InChIKey is XIOIYDRBYJBMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c23-20-17-29-19-8-2-1-7-18(19)22(28)27(20)12-6-5-11-25-13-15-26(16-14-25)21-9-3-4-10-24-21/h1-4,7-10,17H,5-6,11-16H2.
What are the key properties of 3-chloro-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
3-chloro-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one has a molecular weight of 412.92 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 15490956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).