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

C18H21NO2 — CID 121277654

IUPAC(2R)-9-(2-cyclohexylethynyl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(C#CC3CCCCC3)c2O1
InChIInChI=1S/C18H21NO2/c1-13-12-17(20)19-16-9-5-8-15(18(16)21-13)11-10-14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,12H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyUSPOLHPYKJWKTO-CYBMUJFWSA-N
MW283.37 g/mol
LogP3.73
Rot. Bonds

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

(2R)-9-(2-cyclohexylethynyl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121277654) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (2R)-9-(2-cyclohexylethynyl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-9-(2-cyclohexylethynyl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121277654
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(2R)-9-(2-cyclohexylethynyl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(C#CC3CCCCC3)c2O1
InChIInChI=1S/C18H21NO2/c1-13-12-17(20)19-16-9-5-8-15(18(16)21-13)11-10-14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,12H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyUSPOLHPYKJWKTO-CYBMUJFWSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.73
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-(2-cyclohexylethynyl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-9-(2-cyclohexylethynyl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121277654) is (2R)-9-(2-cyclohexylethynyl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-9-(2-cyclohexylethynyl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-9-(2-cyclohexylethynyl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is C[C@@H]1CC(=O)Nc2cccc(C#CC3CCCCC3)c2O1.
What is the InChIKey of (2R)-9-(2-cyclohexylethynyl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is USPOLHPYKJWKTO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-12-17(20)19-16-9-5-8-15(18(16)21-13)11-10-14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,12H2,1H3,(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-9-(2-cyclohexylethynyl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-9-(2-cyclohexylethynyl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 283.37 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-(2-cyclohexylethynyl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121277654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).