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

C16H19N3O2 — CID 121278114

IUPAC(2R)-2-methyl-9-(1-propan-2-ylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC(C)n1cc(-c2cccc3c2O[C@H](C)CC(=O)N3)cn1
InChIInChI=1S/C16H19N3O2/c1-10(2)19-9-12(8-17-19)13-5-4-6-14-16(13)21-11(3)7-15(20)18-14/h4-6,8-11H,7H2,1-3H3,(H,18,20)/t11-/m1/s1
InChIKeyXYFXNNDGIDQGTJ-LLVKDONJSA-N
MW285.35 g/mol
LogP3.24
Rot. Bonds2

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

(2R)-2-methyl-9-(1-propan-2-ylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121278114) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (2R)-2-methyl-9-(1-propan-2-ylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-2-methyl-9-(1-propan-2-ylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121278114
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(2R)-2-methyl-9-(1-propan-2-ylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC(C)n1cc(-c2cccc3c2O[C@H](C)CC(=O)N3)cn1
InChIInChI=1S/C16H19N3O2/c1-10(2)19-9-12(8-17-19)13-5-4-6-14-16(13)21-11(3)7-15(20)18-14/h4-6,8-11H,7H2,1-3H3,(H,18,20)/t11-/m1/s1
InChIKeyXYFXNNDGIDQGTJ-LLVKDONJSA-N
XLogP3.24
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.24
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-ylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-2-methyl-9-(1-propan-2-ylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121278114) is (2R)-2-methyl-9-(1-propan-2-ylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-2-methyl-9-(1-propan-2-ylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-2-methyl-9-(1-propan-2-ylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is CC(C)n1cc(-c2cccc3c2O[C@H](C)CC(=O)N3)cn1.
What is the InChIKey of (2R)-2-methyl-9-(1-propan-2-ylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is XYFXNNDGIDQGTJ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-10(2)19-9-12(8-17-19)13-5-4-6-14-16(13)21-11(3)7-15(20)18-14/h4-6,8-11H,7H2,1-3H3,(H,18,20)/t11-/m1/s1.
What are the key properties of (2R)-2-methyl-9-(1-propan-2-ylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-2-methyl-9-(1-propan-2-ylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 285.35 g/mol, XLogP of 3.24, 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-ylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121278114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).