4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C23H19N3O2 — CID 56742765

IUPAC4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2cccnc2)cc2c1OCCN(c1nccc3ccccc13)C2
InChIInChI=1S/C23H19N3O2/c27-21-13-18(17-5-3-8-24-14-17)12-19-15-26(10-11-28-22(19)21)23-20-6-2-1-4-16(20)7-9-25-23/h1-9,12-14,27H,10-11,15H2
InChIKeyYHWHVMJWWMBUDX-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.40
Rot. Bonds2

About 4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56742765) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56742765
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Name4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2cccnc2)cc2c1OCCN(c1nccc3ccccc13)C2
InChIInChI=1S/C23H19N3O2/c27-21-13-18(17-5-3-8-24-14-17)12-19-15-26(10-11-28-22(19)21)23-20-6-2-1-4-16(20)7-9-25-23/h1-9,12-14,27H,10-11,15H2
InChIKeyYHWHVMJWWMBUDX-UHFFFAOYSA-N
XLogP4.40
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol with MolForge

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Launch Full Analysis

Related Compounds

7-pyridin-3-yl-4-quinolin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56742329
4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56722933
4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56707995
4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738340
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 56757628
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 56702888
4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42480492
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
(3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione
CID 95201585
(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
(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone
CID 56714661

Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56742765) is 4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2cccnc2)cc2c1OCCN(c1nccc3ccccc13)C2.
What is the InChIKey of 4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is YHWHVMJWWMBUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c27-21-13-18(17-5-3-8-24-14-17)12-19-15-26(10-11-28-22(19)21)23-20-6-2-1-4-16(20)7-9-25-23/h1-9,12-14,27H,10-11,15H2.
What are the key properties of 4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 369.42 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56742765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).