[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone

C21H23ClN2O3 — CID 56759614

IUPAC[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone
SMILESO=C(C1CCNCC1)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C21H23ClN2O3/c22-18-3-1-2-15(11-18)16-10-17-13-24(8-9-27-20(17)19(25)12-16)21(26)14-4-6-23-7-5-14/h1-3,10-12,14,23,25H,4-9,13H2
InChIKeyGTLZDNXXOBYERL-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.43
Rot. Bonds2

About [7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone

[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone (PubChem CID 56759614) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is [7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Name[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone
PubChem CID56759614
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone
SMILESO=C(C1CCNCC1)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C21H23ClN2O3/c22-18-3-1-2-15(11-18)16-10-17-13-24(8-9-27-20(17)19(25)12-16)21(26)14-4-6-23-7-5-14/h1-3,10-12,14,23,25H,4-9,13H2
InChIKeyGTLZDNXXOBYERL-UHFFFAOYSA-N
XLogP3.43
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-3-yl)methanone
CID 56755844
(4R)-4-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-oxazolidin-2-one
CID 95192437
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 95227094
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 56749753
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-1,4-dioxan-2-yl]methanone
CID 95204422
(1-aminocyclopropyl)-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;hydrochloride
CID 154889198
[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 56709768
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(tetrazol-2-yl)ethanone
CID 56752914
propan-2-yl 7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 56753593
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride
CID 154892249
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one
CID 56740883
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-hydroxybutan-1-one
CID 56744908

Frequently Asked Questions

What is the IUPAC name of [7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone?
The IUPAC name of [7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone (CID 56759614) is [7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for [7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone?
The canonical SMILES for [7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone is O=C(C1CCNCC1)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1.
What is the InChIKey of [7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone?
The InChIKey is GTLZDNXXOBYERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c22-18-3-1-2-15(11-18)16-10-17-13-24(8-9-27-20(17)19(25)12-16)21(26)14-4-6-23-7-5-14/h1-3,10-12,14,23,25H,4-9,13H2.
What are the key properties of [7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone?
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone has a molecular weight of 386.88 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 56759614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).