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

C17H21N3O2 — CID 121278085

IUPAC(2R)-9-(1-tert-butylpyrazol-4-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cnn(C(C)(C)C)c3)c2O1
InChIInChI=1S/C17H21N3O2/c1-11-8-15(21)19-14-7-5-6-13(16(14)22-11)12-9-18-20(10-12)17(2,3)4/h5-7,9-11H,8H2,1-4H3,(H,19,21)/t11-/m1/s1
InChIKeyBWFMGQNTXRSMLP-LLVKDONJSA-N
MW299.37 g/mol
LogP3.41
Rot. Bonds1

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

(2R)-9-(1-tert-butylpyrazol-4-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121278085) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2R)-9-(1-tert-butylpyrazol-4-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-9-(1-tert-butylpyrazol-4-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121278085
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(2R)-9-(1-tert-butylpyrazol-4-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cnn(C(C)(C)C)c3)c2O1
InChIInChI=1S/C17H21N3O2/c1-11-8-15(21)19-14-7-5-6-13(16(14)22-11)12-9-18-20(10-12)17(2,3)4/h5-7,9-11H,8H2,1-4H3,(H,19,21)/t11-/m1/s1
InChIKeyBWFMGQNTXRSMLP-LLVKDONJSA-N
XLogP3.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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US10206931, Example 150
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(2R)-9-(2,4-dimethylindazol-5-
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(2R)-9-(1-isopropylindazol-5-
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US10206931, Example 156
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(2R)-2-methyl-9-(5-methyl-1-
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N-[(2-Ethoxyphenyl)methyl]-3-(3-methyl-1H-pyrazol-1-YL)butanamide
CID 16026657

Frequently Asked Questions

What is the IUPAC name of (2R)-9-(1-tert-butylpyrazol-4-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-9-(1-tert-butylpyrazol-4-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121278085) is (2R)-9-(1-tert-butylpyrazol-4-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-9-(1-tert-butylpyrazol-4-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-9-(1-tert-butylpyrazol-4-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is C[C@@H]1CC(=O)Nc2cccc(-c3cnn(C(C)(C)C)c3)c2O1.
What is the InChIKey of (2R)-9-(1-tert-butylpyrazol-4-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is BWFMGQNTXRSMLP-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11-8-15(21)19-14-7-5-6-13(16(14)22-11)12-9-18-20(10-12)17(2,3)4/h5-7,9-11H,8H2,1-4H3,(H,19,21)/t11-/m1/s1.
What are the key properties of (2R)-9-(1-tert-butylpyrazol-4-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-9-(1-tert-butylpyrazol-4-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 299.37 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-(1-tert-butylpyrazol-4-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121278085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).