[7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone

C21H28N4O4 — CID 42339947

IUPAC[7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
SMILESCOC[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2nonc2C)CCO3)C1
InChIInChI=1S/C21H28N4O4/c1-15-20(23-29-22-15)21(26)25-8-9-28-19-6-5-16(10-18(19)13-25)11-24-7-3-4-17(12-24)14-27-2/h5-6,10,17H,3-4,7-9,11-14H2,1-2H3/t17-/m1/s1
InChIKeyDBEGOVFFTQWFFI-QGZVFWFLSA-N
MW400.48 g/mol
LogP2.27
Rot. Bonds5

About [7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone

[7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone (PubChem CID 42339947) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is [7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone.

Molecular Properties

Compound Name[7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
PubChem CID42339947
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name[7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
SMILESCOC[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2nonc2C)CCO3)C1
InChIInChI=1S/C21H28N4O4/c1-15-20(23-29-22-15)21(26)25-8-9-28-19-6-5-16(10-18(19)13-25)11-24-7-3-4-17(12-24)14-27-2/h5-6,10,17H,3-4,7-9,11-14H2,1-2H3/t17-/m1/s1
InChIKeyDBEGOVFFTQWFFI-QGZVFWFLSA-N
XLogP2.27
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone with MolForge

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Related Compounds

[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 42432210
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid
CID 65059851
[7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 118756027
1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 45185768
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-2,6-dimethylpyridine
CID 135135268
1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 26345264
(2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42429643
2-ethoxy-4-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 106590288
pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone
CID 42213967
pyridin-3-yl-[(3R)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone
CID 42213964
N-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63240821
(3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 42321691

Frequently Asked Questions

What is the IUPAC name of [7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone?
The IUPAC name of [7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone (CID 42339947) is [7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone.
What is the SMILES notation for [7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone?
The canonical SMILES for [7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone is COC[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2nonc2C)CCO3)C1.
What is the InChIKey of [7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone?
The InChIKey is DBEGOVFFTQWFFI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-15-20(23-29-22-15)21(26)25-8-9-28-19-6-5-16(10-18(19)13-25)11-24-7-3-4-17(12-24)14-27-2/h5-6,10,17H,3-4,7-9,11-14H2,1-2H3/t17-/m1/s1.
What are the key properties of [7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone?
[7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone has a molecular weight of 400.48 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone is sourced from PubChem (CID 42339947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).