[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone

C21H18ClN3O3 — CID 56742522

IUPAC[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCOc3c(O)cc(-c4ccc(Cl)cn4)cc3C2)cn1
InChIInChI=1S/C21H18ClN3O3/c1-13-2-3-14(10-23-13)21(27)25-6-7-28-20-16(12-25)8-15(9-19(20)26)18-5-4-17(22)11-24-18/h2-5,8-11,26H,6-7,12H2,1H3
InChIKeyLFADWSMNRVNITG-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.85
Rot. Bonds2

About [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone

[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 56742522) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID56742522
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCOc3c(O)cc(-c4ccc(Cl)cn4)cc3C2)cn1
InChIInChI=1S/C21H18ClN3O3/c1-13-2-3-14(10-23-13)21(27)25-6-7-28-20-16(12-25)8-15(9-19(20)26)18-5-4-17(22)11-24-18/h2-5,8-11,26H,6-7,12H2,1H3
InChIKeyLFADWSMNRVNITG-UHFFFAOYSA-N
XLogP3.85
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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]-(1,3-oxazol-5-yl)methanone
CID 56741448
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]-(1,4-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
7-(5-chloro-2-pyridinyl)-4-(3-methylpyrazin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56717129
2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide
CID 56722049
[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
CID 56701143
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
7-(5-chloro-2-pyridinyl)-4-(cyclobutylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56756892
(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone
CID 56714661
7-(5-chloro-2-pyridinyl)-4-(2-imidazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56755927

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]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone (CID 56742522) is [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2CCOc3c(O)cc(-c4ccc(Cl)cn4)cc3C2)cn1.
What is the InChIKey of [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is LFADWSMNRVNITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-13-2-3-14(10-23-13)21(27)25-6-7-28-20-16(12-25)8-15(9-19(20)26)18-5-4-17(22)11-24-18/h2-5,8-11,26H,6-7,12H2,1H3.
What are the key properties of [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone?
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 395.85 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 56742522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).