2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

C22H19ClN2O2 — CID 172815998

IUPAC2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCOc2ccc(-c3cccnc3)cc2C1
InChIInChI=1S/C22H19ClN2O2/c23-20-5-1-3-16(11-20)12-22(26)25-9-10-27-21-7-6-17(13-19(21)15-25)18-4-2-8-24-14-18/h1-8,11,13-14H,9-10,12,15H2
InChIKeySUUJUIWMZCINJY-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.37
Rot. Bonds3

About 2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (PubChem CID 172815998) has the molecular formula C22H19ClN2O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
PubChem CID172815998
Molecular FormulaC22H19ClN2O2
Molecular Weight378.86 g/mol
Exact Mass378.11
IUPAC Name2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCOc2ccc(-c3cccnc3)cc2C1
InChIInChI=1S/C22H19ClN2O2/c23-20-5-1-3-16(11-20)12-22(26)25-9-10-27-21-7-6-17(13-19(21)15-25)18-4-2-8-24-14-18/h1-8,11,13-14H,9-10,12,15H2
InChIKeySUUJUIWMZCINJY-UHFFFAOYSA-N
XLogP4.37
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone with MolForge

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Related Compounds

1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 172756929
2-(3-chlorophenyl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone
CID 166227093
3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 45228410
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 56757628
7-[2-(3-chlorophenyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 112532721
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 56810771
2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 71183652
(3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione
CID 95201585
2-(3-chlorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone
CID 110712676
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 56702888
N-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 108924893
2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110803001

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (CID 172815998) is 2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is O=C(Cc1cccc(Cl)c1)N1CCOc2ccc(-c3cccnc3)cc2C1.
What is the InChIKey of 2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The InChIKey is SUUJUIWMZCINJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2/c23-20-5-1-3-16(11-20)12-22(26)25-9-10-27-21-7-6-17(13-19(21)15-25)18-4-2-8-24-14-18/h1-8,11,13-14H,9-10,12,15H2.
What are the key properties of 2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone has a molecular weight of 378.86 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is sourced from PubChem (CID 172815998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).