[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,4-dioxan-2-yl)methanone

C19H19ClN2O5 — CID 56710014

IUPAC[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,4-dioxan-2-yl)methanone
SMILESO=C(C1COCCO1)N1CCOc2c(O)cc(-c3ccc(Cl)cn3)cc2C1
InChIInChI=1S/C19H19ClN2O5/c20-14-1-2-15(21-9-14)12-7-13-10-22(3-4-27-18(13)16(23)8-12)19(24)17-11-25-5-6-26-17/h1-2,7-9,17,23H,3-6,10-11H2
InChIKeyIEZINTXPMYJFPU-UHFFFAOYSA-N
MW390.82 g/mol
LogP2.24
Rot. Bonds2

About [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,4-dioxan-2-yl)methanone

[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,4-dioxan-2-yl)methanone (PubChem CID 56710014) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,4-dioxan-2-yl)methanone.

Molecular Properties

Compound Name[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,4-dioxan-2-yl)methanone
PubChem CID56710014
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,4-dioxan-2-yl)methanone
SMILESO=C(C1COCCO1)N1CCOc2c(O)cc(-c3ccc(Cl)cn3)cc2C1
InChIInChI=1S/C19H19ClN2O5/c20-14-1-2-15(21-9-14)12-7-13-10-22(3-4-27-18(13)16(23)8-12)19(24)17-11-25-5-6-26-17/h1-2,7-9,17,23H,3-6,10-11H2
InChIKeyIEZINTXPMYJFPU-UHFFFAOYSA-N
XLogP2.24
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone
CID 56739554
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-1,4-dioxan-2-yl]methanone
CID 95204422
1-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]but-3-en-1-one
CID 56704114
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-oxazol-5-yl)methanone
CID 56741448
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 56754632
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 56742522
7-(5-chloro-2-pyridinyl)-4-(cyclobutylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56756892
2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide
CID 56722049
7-(5-chloro-2-pyridinyl)-4-(3-methylpyrazin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56717129
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-3-yl)methanone
CID 56755844
7-(5-chloro-2-pyridinyl)-4-[[(3S)-pyrrolidin-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95221888
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-oxolan-2-yl]methanone
CID 56718784

Frequently Asked Questions

What is the IUPAC name of [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,4-dioxan-2-yl)methanone?
The IUPAC name of [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,4-dioxan-2-yl)methanone (CID 56710014) is [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,4-dioxan-2-yl)methanone.
What is the SMILES notation for [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,4-dioxan-2-yl)methanone?
The canonical SMILES for [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,4-dioxan-2-yl)methanone is O=C(C1COCCO1)N1CCOc2c(O)cc(-c3ccc(Cl)cn3)cc2C1.
What is the InChIKey of [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,4-dioxan-2-yl)methanone?
The InChIKey is IEZINTXPMYJFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c20-14-1-2-15(21-9-14)12-7-13-10-22(3-4-27-18(13)16(23)8-12)19(24)17-11-25-5-6-26-17/h1-2,7-9,17,23H,3-6,10-11H2.
What are the key properties of [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,4-dioxan-2-yl)methanone?
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,4-dioxan-2-yl)methanone has a molecular weight of 390.82 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,4-dioxan-2-yl)methanone is sourced from PubChem (CID 56710014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).