5-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-4-one

C21H20N2O2 — CID 153360087

IUPAC5-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)CCOc2ccc(C#Cc3ccc4c(c3)CNCC4)cc21
InChIInChI=1S/C21H20N2O2/c1-23-19-13-16(5-7-20(19)25-11-9-21(23)24)3-2-15-4-6-17-8-10-22-14-18(17)12-15/h4-7,12-13,22H,8-11,14H2,1H3
InChIKeySIEBSFDUUSBYOY-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.48
Rot. Bonds

About 5-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-4-one

5-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 153360087) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 5-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID153360087
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name5-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)CCOc2ccc(C#Cc3ccc4c(c3)CNCC4)cc21
InChIInChI=1S/C21H20N2O2/c1-23-19-13-16(5-7-20(19)25-11-9-21(23)24)3-2-15-4-6-17-8-10-22-14-18(17)12-15/h4-7,12-13,22H,8-11,14H2,1H3
InChIKeySIEBSFDUUSBYOY-UHFFFAOYSA-N
XLogP2.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-4-one (CID 153360087) is 5-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)CCOc2ccc(C#Cc3ccc4c(c3)CNCC4)cc21.
What is the InChIKey of 5-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is SIEBSFDUUSBYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-23-19-13-16(5-7-20(19)25-11-9-21(23)24)3-2-15-4-6-17-8-10-22-14-18(17)12-15/h4-7,12-13,22H,8-11,14H2,1H3.
What are the key properties of 5-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
5-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 332.40 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 153360087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).