5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one

C20H25N5O2 — CID 58266957

IUPAC5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc(N2CCN(CN3C(=O)CCOc4ccccc43)CC2)nc(C)n1
InChIInChI=1S/C20H25N5O2/c1-15-13-19(22-16(2)21-15)24-10-8-23(9-11-24)14-25-17-5-3-4-6-18(17)27-12-7-20(25)26/h3-6,13H,7-12,14H2,1-2H3
InChIKeyMXARXLAMAOFXGZ-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.99
Rot. Bonds3

About 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one

5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 58266957) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID58266957
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc(N2CCN(CN3C(=O)CCOc4ccccc43)CC2)nc(C)n1
InChIInChI=1S/C20H25N5O2/c1-15-13-19(22-16(2)21-15)24-10-8-23(9-11-24)14-25-17-5-3-4-6-18(17)27-12-7-20(25)26/h3-6,13H,7-12,14H2,1-2H3
InChIKeyMXARXLAMAOFXGZ-UHFFFAOYSA-N
XLogP1.99
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

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Related Compounds

5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane
CID 123690003
1-[[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-3,4,5,6,7,8-hexahydroquinolin-2-one;1-[[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione;1-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-3,4,5,6,7,8-hexahydroquinolin-2-one;1-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 157119734
4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one
CID 2729860
(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 51872238
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 46981923
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane
CID 123957128
2,4-dimethyl-6-(4-phenylpiperazin-1-yl)pyrimidine;hydrochloride
CID 16805641
5-prop-2-enyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 143582572
4-[6-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyrimidin-4-yl]morpholine
CID 146078312
5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 113366563
2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 55118911
5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9269238

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one (CID 58266957) is 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one is Cc1cc(N2CCN(CN3C(=O)CCOc4ccccc43)CC2)nc(C)n1.
What is the InChIKey of 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is MXARXLAMAOFXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-15-13-19(22-16(2)21-15)24-10-8-23(9-11-24)14-25-17-5-3-4-6-18(17)27-12-7-20(25)26/h3-6,13H,7-12,14H2,1-2H3.
What are the key properties of 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 367.45 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 58266957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).