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

C20H24ClN3O3 — CID 56722049

IUPAC2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCOc2c(O)cc(-c3ccc(Cl)cn3)cc2C1
InChIInChI=1S/C20H24ClN3O3/c1-3-24(4-2)19(26)13-23-7-8-27-20-15(12-23)9-14(10-18(20)25)17-6-5-16(21)11-22-17/h5-6,9-11,25H,3-4,7-8,12-13H2,1-2H3
InChIKeyLOMOPIFYCKGSLC-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.17
Rot. Bonds5

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

2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide (PubChem CID 56722049) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is 2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide
PubChem CID56722049
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCOc2c(O)cc(-c3ccc(Cl)cn3)cc2C1
InChIInChI=1S/C20H24ClN3O3/c1-3-24(4-2)19(26)13-23-7-8-27-20-15(12-23)9-14(10-18(20)25)17-6-5-16(21)11-22-17/h5-6,9-11,25H,3-4,7-8,12-13H2,1-2H3
InChIKeyLOMOPIFYCKGSLC-UHFFFAOYSA-N
XLogP3.17
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide with MolForge

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Related Compounds

7-(5-chloro-2-pyridinyl)-4-(cyclobutylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56756892
7-(5-chloro-2-pyridinyl)-4-(2-imidazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56755927
7-(5-chloro-2-pyridinyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56741707
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)-4-[[(3S)-pyrrolidin-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95221888
[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)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-oxazol-5-yl)methanone
CID 56741448
7-(5-chloro-2-pyridinyl)-4-(3-methylpyrazin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56717129
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,4-dioxan-2-yl)methanone
CID 56710014
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone
CID 56739554
4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42480249

Frequently Asked Questions

What is the IUPAC name of 2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide (CID 56722049) is 2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1CCOc2c(O)cc(-c3ccc(Cl)cn3)cc2C1.
What is the InChIKey of 2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide?
The InChIKey is LOMOPIFYCKGSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-3-24(4-2)19(26)13-23-7-8-27-20-15(12-23)9-14(10-18(20)25)17-6-5-16(21)11-22-17/h5-6,9-11,25H,3-4,7-8,12-13H2,1-2H3.
What are the key properties of 2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide?
2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide has a molecular weight of 389.88 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide is sourced from PubChem (CID 56722049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).