7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C16H22N2O3 — CID 104525855

IUPAC7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCNC(c1ccc2c(c1)C(=O)NCCO2)C1CCCOC1
InChIInChI=1S/C16H22N2O3/c1-17-15(12-3-2-7-20-10-12)11-4-5-14-13(9-11)16(19)18-6-8-21-14/h4-5,9,12,15,17H,2-3,6-8,10H2,1H3,(H,18,19)
InChIKeyVBQDKKGVQDOPKP-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.50
Rot. Bonds3

About 7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104525855) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104525855
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCNC(c1ccc2c(c1)C(=O)NCCO2)C1CCCOC1
InChIInChI=1S/C16H22N2O3/c1-17-15(12-3-2-7-20-10-12)11-4-5-14-13(9-11)16(19)18-6-8-21-14/h4-5,9,12,15,17H,2-3,6-8,10H2,1H3,(H,18,19)
InChIKeyVBQDKKGVQDOPKP-UHFFFAOYSA-N
XLogP1.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[amino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525759
7-[methylamino-(2-methylcyclopropyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525902
7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525878
8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525702
7-[3,3,3-trifluoro-1-(methylamino)propyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525875
7-[methylamino(oxan-3-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 63012708
1-(4-tert-butylphenyl)-N-methyl-1-(oxan-3-yl)methanamine
CID 63012550
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-methyl-1-(oxan-3-yl)methanamine
CID 63015238
7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526273
7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526586
7-[amino(7-bicyclo[4.1.0]heptanyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525792
8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525666

Frequently Asked Questions

What is the IUPAC name of 7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104525855) is 7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is CNC(c1ccc2c(c1)C(=O)NCCO2)C1CCCOC1.
What is the InChIKey of 7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is VBQDKKGVQDOPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-17-15(12-3-2-7-20-10-12)11-4-5-14-13(9-11)16(19)18-6-8-21-14/h4-5,9,12,15,17H,2-3,6-8,10H2,1H3,(H,18,19).
What are the key properties of 7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 290.36 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104525855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).