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

C19H19N3O4 — CID 110808446

IUPAC1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccnc1)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H19N3O4/c23-18(14-4-5-16-17(11-14)26-13-25-16)21-7-2-8-22(10-9-21)19(24)15-3-1-6-20-12-15/h1,3-6,11-12H,2,7-10,13H2
InChIKeyOFSKIFMEQUZBPP-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.80
Rot. Bonds2

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

1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110808446) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110808446
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccnc1)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H19N3O4/c23-18(14-4-5-16-17(11-14)26-13-25-16)21-7-2-8-22(10-9-21)19(24)15-3-1-6-20-12-15/h1,3-6,11-12H,2,7-10,13H2
InChIKeyOFSKIFMEQUZBPP-UHFFFAOYSA-N
XLogP1.80
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816082
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 108548020
1,3-benzodioxol-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 36628594
(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798837
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 3318786
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-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
(3,4-dichlorophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 39565978
1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110645745
(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119703471

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110808446) is 1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1cccnc1)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is OFSKIFMEQUZBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c23-18(14-4-5-16-17(11-14)26-13-25-16)21-7-2-8-22(10-9-21)19(24)15-3-1-6-20-12-15/h1,3-6,11-12H,2,7-10,13H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 353.38 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110808446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).