2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone

C23H27FN2O3 — CID 100885574

IUPAC2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCCC[C@H]1CO
InChIInChI=1S/C23H27FN2O3/c24-20-10-3-2-9-19(20)22-14-25(13-17-7-1-4-11-21(17)29-22)15-23(28)26-12-6-5-8-18(26)16-27/h1-4,7,9-11,18,22,27H,5-6,8,12-16H2/t18-,22+/m0/s1
InChIKeyJZVALYGZPCTUOZ-PGRDOPGGSA-N
MW398.48 g/mol
LogP3.13
Rot. Bonds4

About 2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone

2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 100885574) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID100885574
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCCC[C@H]1CO
InChIInChI=1S/C23H27FN2O3/c24-20-10-3-2-9-19(20)22-14-25(13-17-7-1-4-11-21(17)29-22)15-23(28)26-12-6-5-8-18(26)16-27/h1-4,7,9-11,18,22,27H,5-6,8,12-16H2/t18-,22+/m0/s1
InChIKeyJZVALYGZPCTUOZ-PGRDOPGGSA-N
XLogP3.13
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one
CID 45243505
3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 118760261
2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone
CID 45173313
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 45173345
2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 118753948
2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide
CID 118754171
2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid
CID 125175276
1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 94439214
1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 45232860
2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636221
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide
CID 45243048
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
CID 45172311

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone (CID 100885574) is 2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCCC[C@H]1CO.
What is the InChIKey of 2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is JZVALYGZPCTUOZ-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H27FN2O3/c24-20-10-3-2-9-19(20)22-14-25(13-17-7-1-4-11-21(17)29-22)15-23(28)26-12-6-5-8-18(26)16-27/h1-4,7,9-11,18,22,27H,5-6,8,12-16H2/t18-,22+/m0/s1.
What are the key properties of 2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone?
2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 398.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 100885574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).