(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

C20H23Cl2N5O3 — CID 154884734

IUPAC(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
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1
InChIInChI=1S/C20H21N5O3.2ClH/c21-17(8-16-10-23-12-24-16)20(27)25-4-5-28-19-15(11-25)6-14(7-18(19)26)13-2-1-3-22-9-13;;/h1-3,6-7,9-10,12,17,26H,4-5,8,11,21H2,(H,23,24);2*1H/t17-;;/m0../s1
InChIKeyMHPLYIPKHPEECF-RMRYJAPISA-N
MW452.34 g/mol
LogP2.31
Rot. Bonds4

About (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

(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 (PubChem CID 154884734) has the molecular formula C20H23Cl2N5O3 and a molecular weight of 452.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154884734
Molecular FormulaC20H23Cl2N5O3
Molecular Weight452.34 g/mol
Exact Mass451.12
IUPAC Name(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
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1
InChIInChI=1S/C20H21N5O3.2ClH/c21-17(8-16-10-23-12-24-16)20(27)25-4-5-28-19-15(11-25)6-14(7-18(19)26)13-2-1-3-22-9-13;;/h1-3,6-7,9-10,12,17,26H,4-5,8,11,21H2,(H,23,24);2*1H/t17-;;/m0../s1
InChIKeyMHPLYIPKHPEECF-RMRYJAPISA-N
XLogP2.31
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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)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
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
(3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione
CID 95201585
(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
(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride
CID 171687133
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 169420006
1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-3-yloxyethanone
CID 56700758
4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738340
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 169421529
4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42480492

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1.
What is the InChIKey of (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?
The InChIKey is MHPLYIPKHPEECF-RMRYJAPISA-N. The full InChI is InChI=1S/C20H21N5O3.2ClH/c21-17(8-16-10-23-12-24-16)20(27)25-4-5-28-19-15(11-25)6-14(7-18(19)26)13-2-1-3-22-9-13;;/h1-3,6-7,9-10,12,17,26H,4-5,8,11,21H2,(H,23,24);2*1H/t17-;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 452.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154884734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).