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

C16H21NO3 — CID 104526200

IUPAC8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCC1CCOC1C(O)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C16H21NO3/c1-10-6-8-20-15(10)14(18)12-5-4-11-3-2-7-17-16(19)13(11)9-12/h4-5,9-10,14-15,18H,2-3,6-8H2,1H3,(H,17,19)
InChIKeyGRLVFQGCBXMPIG-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.82
Rot. Bonds2

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

8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104526200) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104526200
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCC1CCOC1C(O)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C16H21NO3/c1-10-6-8-20-15(10)14(18)12-5-4-11-3-2-7-17-16(19)13(11)9-12/h4-5,9-10,14-15,18H,2-3,6-8H2,1H3,(H,17,19)
InChIKeyGRLVFQGCBXMPIG-UHFFFAOYSA-N
XLogP1.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-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

8-[hydroxy(oxolan-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526261
7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 79762447
8-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526222
8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525599
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
8-[hydroxy-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526188
8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525702
8-[methylamino-(5-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525689
8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526446
8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526177
8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525666
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517

Frequently Asked Questions

What is the IUPAC name of 8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104526200) is 8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is CC1CCOC1C(O)c1ccc2c(c1)C(=O)NCCC2.
What is the InChIKey of 8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is GRLVFQGCBXMPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-6-8-20-15(10)14(18)12-5-4-11-3-2-7-17-16(19)13(11)9-12/h4-5,9-10,14-15,18H,2-3,6-8H2,1H3,(H,17,19).
What are the key properties of 8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 275.35 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104526200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).