[7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone

C25H27NO5 — CID 45200095

IUPAC[7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
SMILESCOc1ccc(-c2ccc(C(=O)N3CCOc4ccc(C(O)C(C)C)cc4C3)o2)cc1
InChIInChI=1S/C25H27NO5/c1-16(2)24(27)18-6-9-21-19(14-18)15-26(12-13-30-21)25(28)23-11-10-22(31-23)17-4-7-20(29-3)8-5-17/h4-11,14,16,24,27H,12-13,15H2,1-3H3
InChIKeyZCSBHOHMETZRBL-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.68
Rot. Bonds5

About [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone

[7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone (PubChem CID 45200095) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
PubChem CID45200095
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name[7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
SMILESCOc1ccc(-c2ccc(C(=O)N3CCOc4ccc(C(O)C(C)C)cc4C3)o2)cc1
InChIInChI=1S/C25H27NO5/c1-16(2)24(27)18-6-9-21-19(14-18)15-26(12-13-30-21)25(28)23-11-10-22(31-23)17-4-7-20(29-3)8-5-17/h4-11,14,16,24,27H,12-13,15H2,1-3H3
InChIKeyZCSBHOHMETZRBL-UHFFFAOYSA-N
XLogP4.68
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone
CID 118756632
1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 29253685
[5-(4-methoxyphenyl)furan-2-yl]-pyrrolidin-1-ylmethanone
CID 53015377
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
1-[7-(methoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90383727
[5-(4-methoxyphenyl)furan-2-yl]-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 56721031
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918
N-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 20975038
[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 70706506
1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol
CID 45172905
(4-methylpiperazin-1-yl)-[5-(4-phenoxyphenyl)furan-2-yl]methanone
CID 44585644
3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 166236260

Frequently Asked Questions

What is the IUPAC name of [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone?
The IUPAC name of [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone (CID 45200095) is [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone.
What is the SMILES notation for [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone?
The canonical SMILES for [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone is COc1ccc(-c2ccc(C(=O)N3CCOc4ccc(C(O)C(C)C)cc4C3)o2)cc1.
What is the InChIKey of [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone?
The InChIKey is ZCSBHOHMETZRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-16(2)24(27)18-6-9-21-19(14-18)15-26(12-13-30-21)25(28)23-11-10-22(31-23)17-4-7-20(29-3)8-5-17/h4-11,14,16,24,27H,12-13,15H2,1-3H3.
What are the key properties of [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone?
[7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone has a molecular weight of 421.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone is sourced from PubChem (CID 45200095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).