(2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one

C20H22N2O3S — CID 95210293

IUPAC(2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one
SMILESC=CCS[C@@H](C)C(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1
InChIInChI=1S/C20H22N2O3S/c1-3-9-26-14(2)20(24)22-7-8-25-19-17(13-22)10-16(11-18(19)23)15-5-4-6-21-12-15/h3-6,10-12,14,23H,1,7-9,13H2,2H3/t14-/m0/s1
InChIKeyOKGMLTCZGLWWJB-AWEZNQCLSA-N
MW370.47 g/mol
LogP3.48
Rot. Bonds5

About (2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one

(2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one (PubChem CID 95210293) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one
PubChem CID95210293
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one
SMILESC=CCS[C@@H](C)C(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1
InChIInChI=1S/C20H22N2O3S/c1-3-9-26-14(2)20(24)22-7-8-25-19-17(13-22)10-16(11-18(19)23)15-5-4-6-21-12-15/h3-6,10-12,14,23H,1,7-9,13H2,2H3/t14-/m0/s1
InChIKeyOKGMLTCZGLWWJB-AWEZNQCLSA-N
XLogP3.48
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one 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)-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 56720006
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 56757628
(3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione
CID 95201585
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 56702888
(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-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
(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
1-(9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-diphenylethanone
CID 42451001
4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738340

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one?
The IUPAC name of (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) is (2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one is C=CCS[C@@H](C)C(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1.
What is the InChIKey of (2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one?
The InChIKey is OKGMLTCZGLWWJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-9-26-14(2)20(24)22-7-8-25-19-17(13-22)10-16(11-18(19)23)15-5-4-6-21-12-15/h3-6,10-12,14,23H,1,7-9,13H2,2H3/t14-/m0/s1.
What are the key properties of (2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one?
(2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one has a molecular weight of 370.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one is sourced from PubChem (CID 95210293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).