(2R)-9-ethynyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C12H11NO2 — CID 121277644

IUPAC(2R)-9-ethynyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC#Cc1cccc2c1O[C@H](C)CC(=O)N2
InChIInChI=1S/C12H11NO2/c1-3-9-5-4-6-10-12(9)15-8(2)7-11(14)13-10/h1,4-6,8H,7H2,2H3,(H,13,14)/t8-/m1/s1
InChIKeyCMUFIJCLXCNPGU-MRVPVSSYSA-N
MW201.23 g/mol
LogP1.78
Rot. Bonds

About (2R)-9-ethynyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

(2R)-9-ethynyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121277644) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is (2R)-9-ethynyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-9-ethynyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121277644
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name(2R)-9-ethynyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC#Cc1cccc2c1O[C@H](C)CC(=O)N2
InChIInChI=1S/C12H11NO2/c1-3-9-5-4-6-10-12(9)15-8(2)7-11(14)13-10/h1,4-6,8H,7H2,2H3,(H,13,14)/t8-/m1/s1
InChIKeyCMUFIJCLXCNPGU-MRVPVSSYSA-N
XLogP1.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2R)-9-ethynyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-9-ethynyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121277644) is (2R)-9-ethynyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-9-ethynyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-9-ethynyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is C#Cc1cccc2c1O[C@H](C)CC(=O)N2.
What is the InChIKey of (2R)-9-ethynyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is CMUFIJCLXCNPGU-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-3-9-5-4-6-10-12(9)15-8(2)7-11(14)13-10/h1,4-6,8H,7H2,2H3,(H,13,14)/t8-/m1/s1.
What are the key properties of (2R)-9-ethynyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-9-ethynyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 201.23 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-ethynyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121277644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).