1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone

C18H18N4O4 — CID 110816082

IUPAC1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C18H18N4O4/c23-17(13-2-3-15-16(10-13)26-12-25-15)21-6-1-7-22(9-8-21)18(24)14-11-19-4-5-20-14/h2-5,10-11H,1,6-9,12H2
InChIKeyLJGIJRVQKCCSHH-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.19
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone

1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110816082) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110816082
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C18H18N4O4/c23-17(13-2-3-15-16(10-13)26-12-25-15)21-6-1-7-22(9-8-21)18(24)14-11-19-4-5-20-14/h2-5,10-11H,1,6-9,12H2
InChIKeyLJGIJRVQKCCSHH-UHFFFAOYSA-N
XLogP1.19
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816095
1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808446
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
1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110645745
1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 110646151
N'-(1,3-benzodioxole-5-carbonyl)pyrazine-2-carbohydrazide
CID 17388270
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808457
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 108548020

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110816082) is 1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCCN(C(=O)c2cnccn2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is LJGIJRVQKCCSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c23-17(13-2-3-15-16(10-13)26-12-25-15)21-6-1-7-22(9-8-21)18(24)14-11-19-4-5-20-14/h2-5,10-11H,1,6-9,12H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 354.37 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110816082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).