2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone

C21H24N2O4 — CID 97283511

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCN(Cc2ccccc2)C[C@H](O)C1
InChIInChI=1S/C21H24N2O4/c24-18-13-22(12-16-4-2-1-3-5-16)8-9-23(14-18)21(25)11-17-6-7-19-20(10-17)27-15-26-19/h1-7,10,18,24H,8-9,11-15H2/t18-/m0/s1
InChIKeyUOAVHQYGHQRTIK-SFHVURJKSA-N
MW368.43 g/mol
LogP1.66
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone (PubChem CID 97283511) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone
PubChem CID97283511
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCN(Cc2ccccc2)C[C@H](O)C1
InChIInChI=1S/C21H24N2O4/c24-18-13-22(12-16-4-2-1-3-5-16)8-9-23(14-18)21(25)11-17-6-7-19-20(10-17)27-15-26-19/h1-7,10,18,24H,8-9,11-15H2/t18-/m0/s1
InChIKeyUOAVHQYGHQRTIK-SFHVURJKSA-N
XLogP1.66
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 97276411
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 97277591
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 72890028
3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
CID 30469965
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 42300271
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 160842400

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone (CID 97283511) is 2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCN(Cc2ccccc2)C[C@H](O)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The InChIKey is UOAVHQYGHQRTIK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-18-13-22(12-16-4-2-1-3-5-16)8-9-23(14-18)21(25)11-17-6-7-19-20(10-17)27-15-26-19/h1-7,10,18,24H,8-9,11-15H2/t18-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone has a molecular weight of 368.43 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 97283511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).