8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

C16H22N2O3 — CID 104525666

IUPAC8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCNC(c1ccc2c(c1)C(=O)NCCC2)C1COCCO1
InChIInChI=1S/C16H22N2O3/c1-17-15(14-10-20-7-8-21-14)12-5-4-11-3-2-6-18-16(19)13(11)9-12/h4-5,9,14-15,17H,2-3,6-8,10H2,1H3,(H,18,19)
InChIKeyLDTCTUYGAJMQCG-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.04
Rot. Bonds3

About 8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104525666) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104525666
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCNC(c1ccc2c(c1)C(=O)NCCC2)C1COCCO1
InChIInChI=1S/C16H22N2O3/c1-17-15(14-10-20-7-8-21-14)12-5-4-11-3-2-6-18-16(19)13(11)9-12/h4-5,9,14-15,17H,2-3,6-8,10H2,1H3,(H,18,19)
InChIKeyLDTCTUYGAJMQCG-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one with MolForge

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Related Compounds

8-[methylamino-(5-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525689
8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525702
6-[1,4-dioxan-2-yl(methylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 62797975
8-[hydroxy(oxolan-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526261
8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525599
7-[methylamino-(2-methylcyclopentyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 107177863
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525855
8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526200
7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526273
8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526381
8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526441

Frequently Asked Questions

What is the IUPAC name of 8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104525666) is 8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is CNC(c1ccc2c(c1)C(=O)NCCC2)C1COCCO1.
What is the InChIKey of 8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is LDTCTUYGAJMQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-17-15(14-10-20-7-8-21-14)12-5-4-11-3-2-6-18-16(19)13(11)9-12/h4-5,9,14-15,17H,2-3,6-8,10H2,1H3,(H,18,19).
What are the key properties of 8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 290.36 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104525666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).