N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide

C21H22N4O3 — CID 97020950

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide
SMILESC[C@H](NC(=O)Cc1cnn(-c2ccccc2)n1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22N4O3/c1-15(16-8-9-19-20(12-16)28-11-5-10-27-19)23-21(26)13-17-14-22-25(24-17)18-6-3-2-4-7-18/h2-4,6-9,12,14-15H,5,10-11,13H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyVLYFGMGVZMZTKD-HNNXBMFYSA-N
MW378.43 g/mol
LogP2.85
Rot. Bonds5

About N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide (PubChem CID 97020950) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide
PubChem CID97020950
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide
SMILESC[C@H](NC(=O)Cc1cnn(-c2ccccc2)n1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22N4O3/c1-15(16-8-9-19-20(12-16)28-11-5-10-27-19)23-21(26)13-17-14-22-25(24-17)18-6-3-2-4-7-18/h2-4,6-9,12,14-15H,5,10-11,13H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyVLYFGMGVZMZTKD-HNNXBMFYSA-N
XLogP2.85
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 55580756
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 8850656
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 91781696
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 51177669
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688433
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 92540665
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 51956094
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 18143612
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide
CID 92866995
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 9100738

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide (CID 97020950) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide is C[C@H](NC(=O)Cc1cnn(-c2ccccc2)n1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide?
The InChIKey is VLYFGMGVZMZTKD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-15(16-8-9-19-20(12-16)28-11-5-10-27-19)23-21(26)13-17-14-22-25(24-17)18-6-3-2-4-7-18/h2-4,6-9,12,14-15H,5,10-11,13H2,1H3,(H,23,26)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide has a molecular weight of 378.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide is sourced from PubChem (CID 97020950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).