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

C18H19N3O5 — CID 110645745

IUPAC1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)no1
InChIInChI=1S/C18H19N3O5/c1-12-9-14(19-26-12)18(23)21-6-2-5-20(7-8-21)17(22)13-3-4-15-16(10-13)25-11-24-15/h3-4,9-10H,2,5-8,11H2,1H3
InChIKeyONRSWCOTUFMSSA-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.70
Rot. Bonds2

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

1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110645745) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110645745
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)no1
InChIInChI=1S/C18H19N3O5/c1-12-9-14(19-26-12)18(23)21-6-2-5-20(7-8-21)17(22)13-3-4-15-16(10-13)25-11-24-15/h3-4,9-10H,2,5-8,11H2,1H3
InChIKeyONRSWCOTUFMSSA-UHFFFAOYSA-N
XLogP1.70
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 110645702
1,3-benzodioxol-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 36628594
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816082
1,3-benzodioxol-5-yl-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 36869290
(4-chlorophenyl)-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 51076533
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812
[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
5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120690241
1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808446
1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547998

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110645745) is 1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone is Cc1cc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)no1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ONRSWCOTUFMSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-12-9-14(19-26-12)18(23)21-6-2-5-20(7-8-21)17(22)13-3-4-15-16(10-13)25-11-24-15/h3-4,9-10H,2,5-8,11H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 357.37 g/mol, XLogP of 1.70, 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-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110645745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).