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

C22H20N2O4 — CID 56714661

IUPAC(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOc3c(O)cc(-c4cccnc4)cc3C2)cc1
InChIInChI=1S/C22H20N2O4/c1-27-19-6-4-15(5-7-19)22(26)24-9-10-28-21-18(14-24)11-17(12-20(21)25)16-3-2-8-23-13-16/h2-8,11-13,25H,9-10,14H2,1H3
InChIKeyJGQOKNJMAPOLMM-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.50
Rot. Bonds3

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

(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone (PubChem CID 56714661) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone
PubChem CID56714661
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOc3c(O)cc(-c4cccnc4)cc3C2)cc1
InChIInChI=1S/C22H20N2O4/c1-27-19-6-4-15(5-7-19)22(26)24-9-10-28-21-18(14-24)11-17(12-20(21)25)16-3-2-8-23-13-16/h2-8,11-13,25H,9-10,14H2,1H3
InChIKeyJGQOKNJMAPOLMM-UHFFFAOYSA-N
XLogP3.50
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 56757628
(2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride
CID 154887172
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 56702888
(3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione
CID 95201585
[3-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]urea
CID 56702317
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
(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride
CID 171687133
1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-3-yloxyethanone
CID 56700758
(2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one
CID 95210293
1-(9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-diphenylethanone
CID 42451001
(2S)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(1H-imidazol-5-yl)propan-1-one;dihydrochloride
CID 154884734
[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 42428788

Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone?
The IUPAC name of (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone (CID 56714661) is (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone.
What is the SMILES notation for (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone?
The canonical SMILES for (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCOc3c(O)cc(-c4cccnc4)cc3C2)cc1.
What is the InChIKey of (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone?
The InChIKey is JGQOKNJMAPOLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-27-19-6-4-15(5-7-19)22(26)24-9-10-28-21-18(14-24)11-17(12-20(21)25)16-3-2-8-23-13-16/h2-8,11-13,25H,9-10,14H2,1H3.
What are the key properties of (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone?
(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone has a molecular weight of 376.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 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)-(4-methoxyphenyl)methanone is sourced from PubChem (CID 56714661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).