5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one

C19H21N5O3 — CID 9269238

IUPAC5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESO=C(CN1C(=O)CCOc2ccccc21)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H21N5O3/c25-17-6-13-27-16-5-2-1-4-15(16)24(17)14-18(26)22-9-11-23(12-10-22)19-20-7-3-8-21-19/h1-5,7-8H,6,9-14H2
InChIKeyCNFSAXXOVSBEOS-UHFFFAOYSA-N
MW367.41 g/mol
LogP0.94
Rot. Bonds3

About 5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one

5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 9269238) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID9269238
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESO=C(CN1C(=O)CCOc2ccccc21)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H21N5O3/c25-17-6-13-27-16-5-2-1-4-15(16)24(17)14-18(26)22-9-11-23(12-10-22)19-20-7-3-8-21-19/h1-5,7-8H,6,9-14H2
InChIKeyCNFSAXXOVSBEOS-UHFFFAOYSA-N
XLogP0.94
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

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Related Compounds

5-(2-morpholin-4-yl-2-oxoethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 18105390
5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9041546
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9204510
5-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 25495064
5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9225564
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110680477
1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 56567090
2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 51264777
2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 18267954
5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9183703
5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 24548053
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603

Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one (CID 9269238) is 5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one is O=C(CN1C(=O)CCOc2ccccc21)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is CNFSAXXOVSBEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c25-17-6-13-27-16-5-2-1-4-15(16)24(17)14-18(26)22-9-11-23(12-10-22)19-20-7-3-8-21-19/h1-5,7-8H,6,9-14H2.
What are the key properties of 5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 367.41 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 9269238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).