5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one

C16H16N4O3 — CID 135309000

IUPAC5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)C(N2CCc3cn[nH]c3C2=O)COc2ccccc21
InChIInChI=1S/C16H16N4O3/c1-19-11-4-2-3-5-13(11)23-9-12(15(19)21)20-7-6-10-8-17-18-14(10)16(20)22/h2-5,8,12H,6-7,9H2,1H3,(H,17,18)
InChIKeyNBWVAZDKAPCSBZ-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.83
Rot. Bonds1

About 5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one

5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 135309000) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID135309000
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)C(N2CCc3cn[nH]c3C2=O)COc2ccccc21
InChIInChI=1S/C16H16N4O3/c1-19-11-4-2-3-5-13(11)23-9-12(15(19)21)20-7-6-10-8-17-18-14(10)16(20)22/h2-5,8,12H,6-7,9H2,1H3,(H,17,18)
InChIKeyNBWVAZDKAPCSBZ-UHFFFAOYSA-N
XLogP0.83
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 135309000) is 5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)C(N2CCc3cn[nH]c3C2=O)COc2ccccc21.
What is the InChIKey of 5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is NBWVAZDKAPCSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-19-11-4-2-3-5-13(11)23-9-12(15(19)21)20-7-6-10-8-17-18-14(10)16(20)22/h2-5,8,12H,6-7,9H2,1H3,(H,17,18).
What are the key properties of 5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 312.33 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 135309000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).