1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

C27H36N2O6 — CID 45186064

IUPAC1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCOc3ccc(CN4CCCCC4CO)cc3C2)cc(OC)c1OC
InChIInChI=1S/C27H36N2O6/c1-32-24-13-20(14-25(33-2)27(24)34-3)15-26(31)29-10-11-35-23-8-7-19(12-21(23)17-29)16-28-9-5-4-6-22(28)18-30/h7-8,12-14,22,30H,4-6,9-11,15-18H2,1-3H3
InChIKeyJZLLNQFGQBPSQB-UHFFFAOYSA-N
MW484.59 g/mol
LogP3.02
Rot. Bonds8

About 1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 45186064) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is 1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID45186064
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCOc3ccc(CN4CCCCC4CO)cc3C2)cc(OC)c1OC
InChIInChI=1S/C27H36N2O6/c1-32-24-13-20(14-25(33-2)27(24)34-3)15-26(31)29-10-11-35-23-8-7-19(12-21(23)17-29)16-28-9-5-4-6-22(28)18-30/h7-8,12-14,22,30H,4-6,9-11,15-18H2,1-3H3
InChIKeyJZLLNQFGQBPSQB-UHFFFAOYSA-N
XLogP3.02
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone with MolForge

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Related Compounds

[7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 125160657
[1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]piperidin-2-yl]methanol
CID 106785288
methyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
CID 42163569
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
[1-[(4-fluoro-3-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 74233978
1-[7-(methoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90383727
[1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol
CID 116634306
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]methanol
CID 23935026
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119468901
methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
CID 26349455

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (CID 45186064) is 1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(CC(=O)N2CCOc3ccc(CN4CCCCC4CO)cc3C2)cc(OC)c1OC.
What is the InChIKey of 1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is JZLLNQFGQBPSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-32-24-13-20(14-25(33-2)27(24)34-3)15-26(31)29-10-11-35-23-8-7-19(12-21(23)17-29)16-28-9-5-4-6-22(28)18-30/h7-8,12-14,22,30H,4-6,9-11,15-18H2,1-3H3.
What are the key properties of 1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 484.59 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 45186064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).