1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

C24H28ClNO4 — CID 45171316

IUPAC1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCCC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCC2CCCCO2)C1
InChIInChI=1S/C24H28ClNO4/c1-2-23(27)26-9-11-29-24-19(15-26)12-18(17-6-5-7-20(25)13-17)14-22(24)30-16-21-8-3-4-10-28-21/h5-7,12-14,21H,2-4,8-11,15-16H2,1H3
InChIKeyIANNGFLYXMHJNK-UHFFFAOYSA-N
MW429.94 g/mol
LogP5.09
Rot. Bonds5

About 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (PubChem CID 45171316) has the molecular formula C24H28ClNO4 and a molecular weight of 429.94 g/mol. Its IUPAC name is 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
PubChem CID45171316
Molecular FormulaC24H28ClNO4
Molecular Weight429.94 g/mol
Exact Mass429.17
IUPAC Name1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCCC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCC2CCCCO2)C1
InChIInChI=1S/C24H28ClNO4/c1-2-23(27)26-9-11-29-24-19(15-26)12-18(17-6-5-7-20(25)13-17)14-22(24)30-16-21-8-3-4-10-28-21/h5-7,12-14,21H,2-4,8-11,15-16H2,1H3
InChIKeyIANNGFLYXMHJNK-UHFFFAOYSA-N
XLogP5.09
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.94
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone
CID 45248427
1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone
CID 45184611
2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 42318809
[1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 45199021
3-(3-methylpyrazol-1-yl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 42166270
1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 45173961
(E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one
CID 45227672
2-(2,5-dimethoxyphenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 45226662
[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 42428788
1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 26274815
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-(methylamino)ethanone;hydrochloride
CID 154892249

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The IUPAC name of 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (CID 45171316) is 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.
What is the SMILES notation for 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The canonical SMILES for 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is CCC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCC2CCCCO2)C1.
What is the InChIKey of 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The InChIKey is IANNGFLYXMHJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO4/c1-2-23(27)26-9-11-29-24-19(15-26)12-18(17-6-5-7-20(25)13-17)14-22(24)30-16-21-8-3-4-10-28-21/h5-7,12-14,21H,2-4,8-11,15-16H2,1H3.
What are the key properties of 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one has a molecular weight of 429.94 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is sourced from PubChem (CID 45171316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).