4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C21H20N2O3 — CID 56738340

IUPAC4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1ccc(CN2CCOc3c(O)cc(-c4cccnc4)cc3C2)cc1
InChIInChI=1S/C21H20N2O3/c24-19-5-3-15(4-6-19)13-23-8-9-26-21-18(14-23)10-17(11-20(21)25)16-2-1-7-22-12-16/h1-7,10-12,24-25H,8-9,13-14H2
InChIKeyNHYFHNJGPZCQMR-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.55
Rot. Bonds3

About 4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56738340) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56738340
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1ccc(CN2CCOc3c(O)cc(-c4cccnc4)cc3C2)cc1
InChIInChI=1S/C21H20N2O3/c24-19-5-3-15(4-6-19)13-23-8-9-26-21-18(14-23)10-17(11-20(21)25)16-2-1-7-22-12-16/h1-7,10-12,24-25H,8-9,13-14H2
InChIKeyNHYFHNJGPZCQMR-UHFFFAOYSA-N
XLogP3.55
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42480492
4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42484487
7-pyridin-3-yl-4-quinolin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56742329
4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42480249
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 56757628
4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56722933
4-[(3R)-3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 25465070
4-[(3S)-3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 25465068
4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56742765
7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56758410
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 56702888
7-(3-chlorophenyl)-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26404930

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56738340) is 4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1ccc(CN2CCOc3c(O)cc(-c4cccnc4)cc3C2)cc1.
What is the InChIKey of 4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is NHYFHNJGPZCQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-19-5-3-15(4-6-19)13-23-8-9-26-21-18(14-23)10-17(11-20(21)25)16-2-1-7-22-12-16/h1-7,10-12,24-25H,8-9,13-14H2.
What are the key properties of 4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 348.40 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56738340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).