2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone

C19H20N4O4 — CID 110816095

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C19H20N4O4/c24-18(14-2-3-16-17(12-14)27-11-10-26-16)22-6-1-7-23(9-8-22)19(25)15-13-20-4-5-21-15/h2-5,12-13H,1,6-11H2
InChIKeyLWNKTZHMOZGJEA-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.24
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110816095) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110816095
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C19H20N4O4/c24-18(14-2-3-16-17(12-14)27-11-10-26-16)22-6-1-7-23(9-8-22)19(25)15-13-20-4-5-21-15/h2-5,12-13H,1,6-11H2
InChIKeyLWNKTZHMOZGJEA-UHFFFAOYSA-N
XLogP1.24
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816082
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808457
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808446
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647571
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120690241
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 108557429
cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809302
N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813382
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 51253826

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110816095) is 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc2c(c1)OCCO2)N1CCCN(C(=O)c2cnccn2)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is LWNKTZHMOZGJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c24-18(14-2-3-16-17(12-14)27-11-10-26-16)22-6-1-7-23(9-8-22)19(25)15-13-20-4-5-21-15/h2-5,12-13H,1,6-11H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 368.39 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110816095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).