1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one

C22H21N3O4 — CID 56722087

IUPAC1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(C(=O)Cn2cccnc2=O)CCO3)cc1
InChIInChI=1S/C22H21N3O4/c1-15-3-5-16(6-4-15)17-11-18-13-24(9-10-29-21(18)19(26)12-17)20(27)14-25-8-2-7-23-22(25)28/h2-8,11-12,26H,9-10,13-14H2,1H3
InChIKeyITOBSCYROKGJLO-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.35
Rot. Bonds3

About 1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one

1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one (PubChem CID 56722087) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one
PubChem CID56722087
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(C(=O)Cn2cccnc2=O)CCO3)cc1
InChIInChI=1S/C22H21N3O4/c1-15-3-5-16(6-4-15)17-11-18-13-24(9-10-29-21(18)19(26)12-17)20(27)14-25-8-2-7-23-22(25)28/h2-8,11-12,26H,9-10,13-14H2,1H3
InChIKeyITOBSCYROKGJLO-UHFFFAOYSA-N
XLogP2.35
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-3-yloxyethanone
CID 56700758
1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 56749349
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 56757628
[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
CID 56701143
1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
CID 95208477
1-[2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-2-one
CID 136533500
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 56717037
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 56702888
(3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione
CID 95201585
1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone
CID 56751039
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 56720006
(2S)-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylbutan-1-one
CID 95228854

Frequently Asked Questions

What is the IUPAC name of 1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one?
The IUPAC name of 1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one (CID 56722087) is 1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one is Cc1ccc(-c2cc(O)c3c(c2)CN(C(=O)Cn2cccnc2=O)CCO3)cc1.
What is the InChIKey of 1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one?
The InChIKey is ITOBSCYROKGJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-15-3-5-16(6-4-15)17-11-18-13-24(9-10-29-21(18)19(26)12-17)20(27)14-25-8-2-7-23-22(25)28/h2-8,11-12,26H,9-10,13-14H2,1H3.
What are the key properties of 1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one?
1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one has a molecular weight of 391.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one is sourced from PubChem (CID 56722087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).