(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone

C16H21NO3 — CID 114337455

IUPAC(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone
SMILESCC1CCC(C(=O)N2CCCC(O)c3ccccc32)O1
InChIInChI=1S/C16H21NO3/c1-11-8-9-15(20-11)16(19)17-10-4-7-14(18)12-5-2-3-6-13(12)17/h2-3,5-6,11,14-15,18H,4,7-10H2,1H3
InChIKeyQLSQJNPTKKITOP-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.41
Rot. Bonds1

About (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone

(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone (PubChem CID 114337455) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone.

Molecular Properties

Compound Name(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone
PubChem CID114337455
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone
SMILESCC1CCC(C(=O)N2CCCC(O)c3ccccc32)O1
InChIInChI=1S/C16H21NO3/c1-11-8-9-15(20-11)16(19)17-10-4-7-14(18)12-5-2-3-6-13(12)17/h2-3,5-6,11,14-15,18H,4,7-10H2,1H3
InChIKeyQLSQJNPTKKITOP-UHFFFAOYSA-N
XLogP2.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone?
The IUPAC name of (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone (CID 114337455) is (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone.
What is the SMILES notation for (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone?
The canonical SMILES for (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone is CC1CCC(C(=O)N2CCCC(O)c3ccccc32)O1.
What is the InChIKey of (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone?
The InChIKey is QLSQJNPTKKITOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-8-9-15(20-11)16(19)17-10-4-7-14(18)12-5-2-3-6-13(12)17/h2-3,5-6,11,14-15,18H,4,7-10H2,1H3.
What are the key properties of (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone?
(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone has a molecular weight of 275.35 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone is sourced from PubChem (CID 114337455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).