2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone

C21H25N3O4 — CID 92576430

IUPAC2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(COC[C@H]1COc2ccccc2O1)N1CCCN(c2ccccn2)CC1
InChIInChI=1S/C21H25N3O4/c25-21(16-26-14-17-15-27-18-6-1-2-7-19(18)28-17)24-11-5-10-23(12-13-24)20-8-3-4-9-22-20/h1-4,6-9,17H,5,10-16H2/t17-/m0/s1
InChIKeyKMXJMYHWXGHOFK-KRWDZBQOSA-N
MW383.45 g/mol
LogP1.98
Rot. Bonds5

About 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone

2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone (PubChem CID 92576430) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
PubChem CID92576430
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(COC[C@H]1COc2ccccc2O1)N1CCCN(c2ccccn2)CC1
InChIInChI=1S/C21H25N3O4/c25-21(16-26-14-17-15-27-18-6-1-2-7-19(18)28-17)24-11-5-10-23(12-13-24)20-8-3-4-9-22-20/h1-4,6-9,17H,5,10-16H2/t17-/m0/s1
InChIKeyKMXJMYHWXGHOFK-KRWDZBQOSA-N
XLogP1.98
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone (CID 92576430) is 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone is O=C(COC[C@H]1COc2ccccc2O1)N1CCCN(c2ccccn2)CC1.
What is the InChIKey of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone?
The InChIKey is KMXJMYHWXGHOFK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O4/c25-21(16-26-14-17-15-27-18-6-1-2-7-19(18)28-17)24-11-5-10-23(12-13-24)20-8-3-4-9-22-20/h1-4,6-9,17H,5,10-16H2/t17-/m0/s1.
What are the key properties of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone?
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone has a molecular weight of 383.45 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 92576430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).