(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride

C19H23Cl2N3O4 — CID 171687133

IUPAC(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride
SMILESCl.Cl.O=C(C1COCCN1)N1CCOc2c(O)cc(-c3cccnc3)cc2C1
InChIInChI=1S/C19H21N3O4.2ClH/c23-17-9-14(13-2-1-3-20-10-13)8-15-11-22(5-7-26-18(15)17)19(24)16-12-25-6-4-21-16;;/h1-3,8-10,16,21,23H,4-7,11-12H2;2*1H
InChIKeyMUPYQGHWUBSNGB-UHFFFAOYSA-N
MW428.32 g/mol
LogP2.01
Rot. Bonds2

About (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride

(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride (PubChem CID 171687133) has the molecular formula C19H23Cl2N3O4 and a molecular weight of 428.32 g/mol. Its IUPAC name is (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride.

Molecular Properties

Compound Name(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride
PubChem CID171687133
Molecular FormulaC19H23Cl2N3O4
Molecular Weight428.32 g/mol
Exact Mass427.11
IUPAC Name(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride
SMILESCl.Cl.O=C(C1COCCN1)N1CCOc2c(O)cc(-c3cccnc3)cc2C1
InChIInChI=1S/C19H21N3O4.2ClH/c23-17-9-14(13-2-1-3-20-10-13)8-15-11-22(5-7-26-18(15)17)19(24)16-12-25-6-4-21-16;;/h1-3,8-10,16,21,23H,4-7,11-12H2;2*1H
InChIKeyMUPYQGHWUBSNGB-UHFFFAOYSA-N
XLogP2.01
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

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
(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone
CID 56714661
[3-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]urea
CID 56702317
(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
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
(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
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-3-yl)methanone
CID 56755844
3,4-dihydro-1H-isoquinolin-2-yl(morpholin-3-yl)methanone;hydrochloride
CID 119669619
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-1,4-dioxan-2-yl]methanone
CID 95204422

Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride?
The IUPAC name of (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride (CID 171687133) is (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride.
What is the SMILES notation for (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride?
The canonical SMILES for (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride is Cl.Cl.O=C(C1COCCN1)N1CCOc2c(O)cc(-c3cccnc3)cc2C1.
What is the InChIKey of (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride?
The InChIKey is MUPYQGHWUBSNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4.2ClH/c23-17-9-14(13-2-1-3-20-10-13)8-15-11-22(5-7-26-18(15)17)19(24)16-12-25-6-4-21-16;;/h1-3,8-10,16,21,23H,4-7,11-12H2;2*1H.
What are the key properties of (9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride?
(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride has a molecular weight of 428.32 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 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)-morpholin-3-ylmethanone;dihydrochloride is sourced from PubChem (CID 171687133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).