2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one

C18H22N2O3 — CID 91830103

IUPAC2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CN2CCOc3ccc(CO)cc3C2)c(C)c1=O
InChIInChI=1S/C18H22N2O3/c1-12-8-19-16(13(2)18(12)22)10-20-5-6-23-17-4-3-14(11-21)7-15(17)9-20/h3-4,7-8,21H,5-6,9-11H2,1-2H3,(H,19,22)
InChIKeyPKPYDGUZTWWTKY-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.88
Rot. Bonds3

About 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one

2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one (PubChem CID 91830103) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
PubChem CID91830103
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CN2CCOc3ccc(CO)cc3C2)c(C)c1=O
InChIInChI=1S/C18H22N2O3/c1-12-8-19-16(13(2)18(12)22)10-20-5-6-23-17-4-3-14(11-21)7-15(17)9-20/h3-4,7-8,21H,5-6,9-11H2,1-2H3,(H,19,22)
InChIKeyPKPYDGUZTWWTKY-UHFFFAOYSA-N
XLogP1.88
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one with MolForge

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Related Compounds

2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid
CID 77097937
[4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 91836749
[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 56902169
2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 124750964
2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
CID 126466975
2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol
CID 155916018
3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 72898974
[4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 99930138
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone
CID 90652881
2-[4-[[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
CID 118757614
methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
CID 126463179
2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 91837409

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The IUPAC name of 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one (CID 91830103) is 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one is Cc1c[nH]c(CN2CCOc3ccc(CO)cc3C2)c(C)c1=O.
What is the InChIKey of 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The InChIKey is PKPYDGUZTWWTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12-8-19-16(13(2)18(12)22)10-20-5-6-23-17-4-3-14(11-21)7-15(17)9-20/h3-4,7-8,21H,5-6,9-11H2,1-2H3,(H,19,22).
What are the key properties of 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one has a molecular weight of 314.39 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 91830103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).