8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C21H22ClN3O3 — CID 163338900

IUPAC8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1Nc2ccc(Cl)cc2OCC1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22ClN3O3/c22-16-6-7-18-19(13-16)28-14-15(21(27)23-18)12-20(26)25-10-8-24(9-11-25)17-4-2-1-3-5-17/h1-7,13,15H,8-12,14H2,(H,23,27)
InChIKeyLKTGCLWSKIAWFW-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.03
Rot. Bonds3

About 8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 163338900) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID163338900
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1Nc2ccc(Cl)cc2OCC1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22ClN3O3/c22-16-6-7-18-19(13-16)28-14-15(21(27)23-18)12-20(26)25-10-8-24(9-11-25)17-4-2-1-3-5-17/h1-7,13,15H,8-12,14H2,(H,23,27)
InChIKeyLKTGCLWSKIAWFW-UHFFFAOYSA-N
XLogP3.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 163338900) is 8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is O=C1Nc2ccc(Cl)cc2OCC1CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is LKTGCLWSKIAWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-16-6-7-18-19(13-16)28-14-15(21(27)23-18)12-20(26)25-10-8-24(9-11-25)17-4-2-1-3-5-17/h1-7,13,15H,8-12,14H2,(H,23,27).
What are the key properties of 8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 399.88 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 163338900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).