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

C20H20N4O3 — CID 56708914

IUPAC1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2CCOc3c(O)cc(-c4cccnc4)cc3C2)c1
InChIInChI=1S/C20H20N4O3/c1-14-9-22-24(11-14)13-19(26)23-5-6-27-20-17(12-23)7-16(8-18(20)25)15-3-2-4-21-10-15/h2-4,7-11,25H,5-6,12-13H2,1H3
InChIKeyXISLWGXPGIELFL-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.38
Rot. Bonds3

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

1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 56708914) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID56708914
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2CCOc3c(O)cc(-c4cccnc4)cc3C2)c1
InChIInChI=1S/C20H20N4O3/c1-14-9-22-24(11-14)13-19(26)23-5-6-27-20-17(12-23)7-16(8-18(20)25)15-3-2-4-21-10-15/h2-4,7-11,25H,5-6,12-13H2,1H3
InChIKeyXISLWGXPGIELFL-UHFFFAOYSA-N
XLogP2.38
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-methoxy-4-[(5-methyl-1H-pyrazol-1-yl)acetyl]-7-(3-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 42171855
9-methoxy-7-(4-methylphenyl)-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 42340762
7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(1H-pyrazol-1-ylacetyl)-9-(tetrahydro-2-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 45165962
1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 45166007
4-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
CID 56722608
3-(3,5-dimethylpyrazol-1-yl)-1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 42361593
1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone
CID 45166087
7-(3,6-dimethylpyrazin-2-yl)-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
CID 56708194
7-(3-chlorophenyl)-4-[(5-methyl-1H-pyrazol-1-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
CID 56745918
7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
CID 56715962
(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1H-pyrazol-5-yl)methanone
CID 56718708
7-(3,6-dimethylpyrazin-2-yl)-4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95200737

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-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methylpyrazol-1-yl)ethanone (CID 56708914) is 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methylpyrazol-1-yl)ethanone is Cc1cnn(CC(=O)N2CCOc3c(O)cc(-c4cccnc4)cc3C2)c1.
What is the InChIKey of 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is XISLWGXPGIELFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14-9-22-24(11-14)13-19(26)23-5-6-27-20-17(12-23)7-16(8-18(20)25)15-3-2-4-21-10-15/h2-4,7-11,25H,5-6,12-13H2,1H3.
What are the key properties of 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methylpyrazol-1-yl)ethanone?
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 364.41 g/mol, XLogP of 2.38, 3 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-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 56708914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).