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

C21H22N4O3 — CID 56720006

IUPAC1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESCC(Cn1cccn1)C(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1
InChIInChI=1S/C21H22N4O3/c1-15(13-25-7-3-6-23-25)21(27)24-8-9-28-20-18(14-24)10-17(11-19(20)26)16-4-2-5-22-12-16/h2-7,10-12,15,26H,8-9,13-14H2,1H3
InChIKeyNIHIYPWLHODFLB-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.71
Rot. Bonds4

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

1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one (PubChem CID 56720006) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one
PubChem CID56720006
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESCC(Cn1cccn1)C(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1
InChIInChI=1S/C21H22N4O3/c1-15(13-25-7-3-6-23-25)21(27)24-8-9-28-20-18(14-24)10-17(11-19(20)26)16-4-2-5-22-12-16/h2-7,10-12,15,26H,8-9,13-14H2,1H3
InChIKeyNIHIYPWLHODFLB-UHFFFAOYSA-N
XLogP2.71
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one (CID 56720006) is 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one is CC(Cn1cccn1)C(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1.
What is the InChIKey of 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one?
The InChIKey is NIHIYPWLHODFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-15(13-25-7-3-6-23-25)21(27)24-8-9-28-20-18(14-24)10-17(11-19(20)26)16-4-2-5-22-12-16/h2-7,10-12,15,26H,8-9,13-14H2,1H3.
What are the key properties of 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one?
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one has a molecular weight of 378.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 56720006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).