2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide

C20H21N5O3 — CID 18109160

IUPAC2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide
SMILESCC(C)n1ncc2cc(NC(=O)CN3C(=O)CCOc4ccccc43)cnc21
InChIInChI=1S/C20H21N5O3/c1-13(2)25-20-14(10-22-25)9-15(11-21-20)23-18(26)12-24-16-5-3-4-6-17(16)28-8-7-19(24)27/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,23,26)
InChIKeyNOTICWMOBWYMSI-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.77
Rot. Bonds4

About 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide

2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide (PubChem CID 18109160) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide.

Molecular Properties

Compound Name2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide
PubChem CID18109160
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide
SMILESCC(C)n1ncc2cc(NC(=O)CN3C(=O)CCOc4ccccc43)cnc21
InChIInChI=1S/C20H21N5O3/c1-13(2)25-20-14(10-22-25)9-15(11-21-20)23-18(26)12-24-16-5-3-4-6-17(16)28-8-7-19(24)27/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,23,26)
InChIKeyNOTICWMOBWYMSI-UHFFFAOYSA-N
XLogP2.77
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9038995
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
propan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate
CID 18200436
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 25495028
N-(2-chlorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9032039
N-(5-fluoro-2-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9208520
N-(4-methyl-3-sulfamoylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9257128
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9258397
2-[benzenesulfonyl(methyl)amino]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 46404473
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9225138
N-[(1S)-1-(furan-2-yl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9482186
N-(2-chloro-4,6-dimethylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 18200295

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide?
The IUPAC name of 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide (CID 18109160) is 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide.
What is the SMILES notation for 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide?
The canonical SMILES for 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide is CC(C)n1ncc2cc(NC(=O)CN3C(=O)CCOc4ccccc43)cnc21.
What is the InChIKey of 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide?
The InChIKey is NOTICWMOBWYMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-13(2)25-20-14(10-22-25)9-15(11-21-20)23-18(26)12-24-16-5-3-4-6-17(16)28-8-7-19(24)27/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,23,26).
What are the key properties of 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide?
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide has a molecular weight of 379.42 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide is sourced from PubChem (CID 18109160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).