azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone

C21H28N2O4 — CID 31611555

IUPACazepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H28N2O4/c24-20(22-9-3-1-2-4-10-22)16-7-11-23(12-8-16)21(25)17-5-6-18-19(15-17)27-14-13-26-18/h5-6,15-16H,1-4,7-14H2
InChIKeyFHUKUCXJCQXJOH-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.71
Rot. Bonds2

About azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone

azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone (PubChem CID 31611555) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone
PubChem CID31611555
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nameazepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H28N2O4/c24-20(22-9-3-1-2-4-10-22)16-7-11-23(12-8-16)21(25)17-5-6-18-19(15-17)27-14-13-26-18/h5-6,15-16H,1-4,7-14H2
InChIKeyFHUKUCXJCQXJOH-UHFFFAOYSA-N
XLogP2.71
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809302
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 119278638
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70755584
N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813382
2-[acetyl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)azepan-4-yl]amino]acetic acid
CID 129008295
[(3R)-3-aminopyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride
CID 71643745
4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
CID 109150262
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 86313906
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146056
ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate
CID 25163445

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone (CID 31611555) is azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone is O=C(c1ccc2c(c1)OCCO2)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone?
The InChIKey is FHUKUCXJCQXJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c24-20(22-9-3-1-2-4-10-22)16-7-11-23(12-8-16)21(25)17-5-6-18-19(15-17)27-14-13-26-18/h5-6,15-16H,1-4,7-14H2.
What are the key properties of azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone?
azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone has a molecular weight of 372.47 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 31611555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).