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

C19H17N3O2 — CID 121277998

IUPAC(2R)-2-methyl-9-(1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cnn(-c4ccccc4)c3)c2O1
InChIInChI=1S/C19H17N3O2/c1-13-10-18(23)21-17-9-5-8-16(19(17)24-13)14-11-20-22(12-14)15-6-3-2-4-7-15/h2-9,11-13H,10H2,1H3,(H,21,23)/t13-/m1/s1
InChIKeyNNEVIAIAIRZERJ-CYBMUJFWSA-N
MW319.36 g/mol
LogP3.65
Rot. Bonds2

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

(2R)-2-methyl-9-(1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121277998) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2R)-2-methyl-9-(1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-2-methyl-9-(1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121277998
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name(2R)-2-methyl-9-(1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cnn(-c4ccccc4)c3)c2O1
InChIInChI=1S/C19H17N3O2/c1-13-10-18(23)21-17-9-5-8-16(19(17)24-13)14-11-20-22(12-14)15-6-3-2-4-7-15/h2-9,11-13H,10H2,1H3,(H,21,23)/t13-/m1/s1
InChIKeyNNEVIAIAIRZERJ-CYBMUJFWSA-N
XLogP3.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-methyl-9-(1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-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

1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-4-carboxamide
CID 118557462
(2R)-9-(1,4-dimethylindazol-5-
CID 121277991
(2R)-9-(1,6-dimethylindazol-5-
CID 121278054
(2R)-9-(1,3-dimethylindazol-5-
CID 121278058
(2R)-9-(1H-indazol-5-yl)-2-
CID 121278082
(2R)-9-(1-tert-butylpyrazol-4-
CID 121278085
(2R)-9-(3-cyclopropyl-1-
CID 121278094
(2R)-9-(2,6-dimethylindazol-5-
CID 121278111
(2R)-9-(1-isopropylpyrazol-4-
CID 121278114
(2R)-9-(2,4-dimethylindazol-5-
CID 121278118
(2R)-9-(1-isopropylindazol-5-
CID 121278146
US10206931, Example 156
CID 121278152

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-9-(1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-2-methyl-9-(1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121277998) is (2R)-2-methyl-9-(1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-2-methyl-9-(1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-2-methyl-9-(1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is C[C@@H]1CC(=O)Nc2cccc(-c3cnn(-c4ccccc4)c3)c2O1.
What is the InChIKey of (2R)-2-methyl-9-(1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is NNEVIAIAIRZERJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-13-10-18(23)21-17-9-5-8-16(19(17)24-13)14-11-20-22(12-14)15-6-3-2-4-7-15/h2-9,11-13H,10H2,1H3,(H,21,23)/t13-/m1/s1.
What are the key properties of (2R)-2-methyl-9-(1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-2-methyl-9-(1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 319.36 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-9-(1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121277998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).