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

C20H21N3O2 — CID 121278146

IUPAC(2R)-2-methyl-9-(1-propan-2-ylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC(C)n1ncc2cc(-c3cccc4c3O[C@H](C)CC(=O)N4)ccc21
InChIInChI=1S/C20H21N3O2/c1-12(2)23-18-8-7-14(10-15(18)11-21-23)16-5-4-6-17-20(16)25-13(3)9-19(24)22-17/h4-8,10-13H,9H2,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyOCAYIKDSNZVJJJ-CYBMUJFWSA-N
MW335.41 g/mol
LogP4.39
Rot. Bonds2

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

(2R)-2-methyl-9-(1-propan-2-ylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121278146) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (2R)-2-methyl-9-(1-propan-2-ylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-2-methyl-9-(1-propan-2-ylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121278146
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(2R)-2-methyl-9-(1-propan-2-ylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC(C)n1ncc2cc(-c3cccc4c3O[C@H](C)CC(=O)N4)ccc21
InChIInChI=1S/C20H21N3O2/c1-12(2)23-18-8-7-14(10-15(18)11-21-23)16-5-4-6-17-20(16)25-13(3)9-19(24)22-17/h4-8,10-13H,9H2,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyOCAYIKDSNZVJJJ-CYBMUJFWSA-N
XLogP4.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-9-(1-propan-2-ylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-2-methyl-9-(1-propan-2-ylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121278146) is (2R)-2-methyl-9-(1-propan-2-ylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-2-methyl-9-(1-propan-2-ylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-2-methyl-9-(1-propan-2-ylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is CC(C)n1ncc2cc(-c3cccc4c3O[C@H](C)CC(=O)N4)ccc21.
What is the InChIKey of (2R)-2-methyl-9-(1-propan-2-ylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is OCAYIKDSNZVJJJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-12(2)23-18-8-7-14(10-15(18)11-21-23)16-5-4-6-17-20(16)25-13(3)9-19(24)22-17/h4-8,10-13H,9H2,1-3H3,(H,22,24)/t13-/m1/s1.
What are the key properties of (2R)-2-methyl-9-(1-propan-2-ylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-2-methyl-9-(1-propan-2-ylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 335.41 g/mol, XLogP of 4.39, 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-propan-2-ylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121278146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).