2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

C28H29NO5 — CID 42471683

IUPAC2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCC(=O)c1ccc(OCC(=O)N2CCOc3ccc([C@@H](O)CCc4ccccc4)cc3C2)cc1
InChIInChI=1S/C28H29NO5/c1-20(30)22-8-11-25(12-9-22)34-19-28(32)29-15-16-33-27-14-10-23(17-24(27)18-29)26(31)13-7-21-5-3-2-4-6-21/h2-6,8-12,14,17,26,31H,7,13,15-16,18-19H2,1H3/t26-/m0/s1
InChIKeyVCYYDTYORFLUAM-SANMLTNESA-N
MW459.54 g/mol
LogP4.36
Rot. Bonds8

About 2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (PubChem CID 42471683) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
PubChem CID42471683
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCC(=O)c1ccc(OCC(=O)N2CCOc3ccc([C@@H](O)CCc4ccccc4)cc3C2)cc1
InChIInChI=1S/C28H29NO5/c1-20(30)22-8-11-25(12-9-22)34-19-28(32)29-15-16-33-27-14-10-23(17-24(27)18-29)26(31)13-7-21-5-3-2-4-6-21/h2-6,8-12,14,17,26,31H,7,13,15-16,18-19H2,1H3/t26-/m0/s1
InChIKeyVCYYDTYORFLUAM-SANMLTNESA-N
XLogP4.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 28634970
2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 50837905
[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone
CID 56859309
3-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 45171845
3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 126464804
3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 45175792
1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone
CID 42499140
1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenoxy)ethanone
CID 91912143
2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 29256748
N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide
CID 20975037
1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
CID 45196597
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The IUPAC name of 2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (CID 42471683) is 2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.
What is the SMILES notation for 2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The canonical SMILES for 2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is CC(=O)c1ccc(OCC(=O)N2CCOc3ccc([C@@H](O)CCc4ccccc4)cc3C2)cc1.
What is the InChIKey of 2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The InChIKey is VCYYDTYORFLUAM-SANMLTNESA-N. The full InChI is InChI=1S/C28H29NO5/c1-20(30)22-8-11-25(12-9-22)34-19-28(32)29-15-16-33-27-14-10-23(17-24(27)18-29)26(31)13-7-21-5-3-2-4-6-21/h2-6,8-12,14,17,26,31H,7,13,15-16,18-19H2,1H3/t26-/m0/s1.
What are the key properties of 2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone has a molecular weight of 459.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is sourced from PubChem (CID 42471683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).