(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone

C18H16N4O3 — CID 56718708

IUPAC(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCOc2c(O)cc(-c3cccnc3)cc2C1
InChIInChI=1S/C18H16N4O3/c23-16-9-13(12-2-1-4-19-10-12)8-14-11-22(6-7-25-17(14)16)18(24)15-3-5-20-21-15/h1-5,8-10,23H,6-7,11H2,(H,20,21)
InChIKeyLHLXZMZZXAUJSN-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.21
Rot. Bonds2

About (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone

(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone (PubChem CID 56718708) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone
PubChem CID56718708
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCOc2c(O)cc(-c3cccnc3)cc2C1
InChIInChI=1S/C18H16N4O3/c23-16-9-13(12-2-1-4-19-10-12)8-14-11-22(6-7-25-17(14)16)18(24)15-3-5-20-21-15/h1-5,8-10,23H,6-7,11H2,(H,20,21)
InChIKeyLHLXZMZZXAUJSN-UHFFFAOYSA-N
XLogP2.21
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone 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 (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone?
The IUPAC name of (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone (CID 56718708) is (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CCOc2c(O)cc(-c3cccnc3)cc2C1.
What is the InChIKey of (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone?
The InChIKey is LHLXZMZZXAUJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-16-9-13(12-2-1-4-19-10-12)8-14-11-22(6-7-25-17(14)16)18(24)15-3-5-20-21-15/h1-5,8-10,23H,6-7,11H2,(H,20,21).
What are the key properties of (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone?
(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone has a molecular weight of 336.35 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 56718708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).