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

C20H21N3O4 — CID 110808457

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccnc1)N1CCCN(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H21N3O4/c24-19(15-4-5-17-18(13-15)27-12-11-26-17)22-7-2-8-23(10-9-22)20(25)16-3-1-6-21-14-16/h1,3-6,13-14H,2,7-12H2
InChIKeyMCYUWEOUTOOMLZ-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.84
Rot. Bonds2

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

2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110808457) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110808457
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccnc1)N1CCCN(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H21N3O4/c24-19(15-4-5-17-18(13-15)27-12-11-26-17)22-7-2-8-23(10-9-22)20(25)16-3-1-6-21-14-16/h1,3-6,13-14H,2,7-12H2
InChIKeyMCYUWEOUTOOMLZ-UHFFFAOYSA-N
XLogP1.84
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808446
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816095
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798837
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647571
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-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
(3,4-dichlorophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 39565978
cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809302
2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110803001
(4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798519

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110808457) is 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1cccnc1)N1CCCN(C(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MCYUWEOUTOOMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-19(15-4-5-17-18(13-15)27-12-11-26-17)22-7-2-8-23(10-9-22)20(25)16-3-1-6-21-14-16/h1,3-6,13-14H,2,7-12H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 367.41 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110808457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).