(6S)-1-(1,3-benzodioxol-5-ylmethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol

C17H20N4O3 — CID 99974790

IUPAC(6S)-1-(1,3-benzodioxol-5-ylmethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol
SMILESO[C@H]1CN(Cc2ccc3c(c2)OCO3)CCN(c2cnccn2)C1
InChIInChI=1S/C17H20N4O3/c22-14-10-20(5-6-21(11-14)17-8-18-3-4-19-17)9-13-1-2-15-16(7-13)24-12-23-15/h1-4,7-8,14,22H,5-6,9-12H2/t14-/m0/s1
InChIKeyWYCDZILBOQBRBS-AWEZNQCLSA-N
MW328.37 g/mol
LogP0.89
Rot. Bonds3

About (6S)-1-(1,3-benzodioxol-5-ylmethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol

(6S)-1-(1,3-benzodioxol-5-ylmethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol (PubChem CID 99974790) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (6S)-1-(1,3-benzodioxol-5-ylmethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6S)-1-(1,3-benzodioxol-5-ylmethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol
PubChem CID99974790
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(6S)-1-(1,3-benzodioxol-5-ylmethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol
SMILESO[C@H]1CN(Cc2ccc3c(c2)OCO3)CCN(c2cnccn2)C1
InChIInChI=1S/C17H20N4O3/c22-14-10-20(5-6-21(11-14)17-8-18-3-4-19-17)9-13-1-2-15-16(7-13)24-12-23-15/h1-4,7-8,14,22H,5-6,9-12H2/t14-/m0/s1
InChIKeyWYCDZILBOQBRBS-AWEZNQCLSA-N
XLogP0.89
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S)-1-(1,3-benzodioxol-5-ylmethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(1-pyrazin-2-ylpiperidin-3-yl)propanamide
CID 77087086
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 38792182
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridin-3-amine
CID 9161682
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97283511
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35869346
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide
CID 109174358
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dichloro-2-pyridinyl)piperazine
CID 17405853
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]imidazo[1,2-b]pyridazine
CID 134310576

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(1,3-benzodioxol-5-ylmethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol?
The IUPAC name of (6S)-1-(1,3-benzodioxol-5-ylmethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol (CID 99974790) is (6S)-1-(1,3-benzodioxol-5-ylmethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol.
What is the SMILES notation for (6S)-1-(1,3-benzodioxol-5-ylmethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol?
The canonical SMILES for (6S)-1-(1,3-benzodioxol-5-ylmethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol is O[C@H]1CN(Cc2ccc3c(c2)OCO3)CCN(c2cnccn2)C1.
What is the InChIKey of (6S)-1-(1,3-benzodioxol-5-ylmethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol?
The InChIKey is WYCDZILBOQBRBS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-14-10-20(5-6-21(11-14)17-8-18-3-4-19-17)9-13-1-2-15-16(7-13)24-12-23-15/h1-4,7-8,14,22H,5-6,9-12H2/t14-/m0/s1.
What are the key properties of (6S)-1-(1,3-benzodioxol-5-ylmethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol?
(6S)-1-(1,3-benzodioxol-5-ylmethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol has a molecular weight of 328.37 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(1,3-benzodioxol-5-ylmethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol is sourced from PubChem (CID 99974790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).