azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

C16H21NO3 — CID 94061459

IUPACazepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCCCCC1
InChIInChI=1S/C16H21NO3/c1-12-15(16(18)17-10-6-2-3-7-11-17)20-14-9-5-4-8-13(14)19-12/h4-5,8-9,12,15H,2-3,6-7,10-11H2,1H3/t12-,15-/m0/s1
InChIKeyPOJDORLRLSEYFV-WFASDCNBSA-N
MW275.35 g/mol
LogP2.62
Rot. Bonds1

About azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (PubChem CID 94061459) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
PubChem CID94061459
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameazepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCCCCC1
InChIInChI=1S/C16H21NO3/c1-12-15(16(18)17-10-6-2-3-7-11-17)20-14-9-5-4-8-13(14)19-12/h4-5,8-9,12,15H,2-3,6-7,10-11H2,1H3/t12-,15-/m0/s1
InChIKeyPOJDORLRLSEYFV-WFASDCNBSA-N
XLogP2.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061458
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(3-phenylazepan-1-yl)methanone
CID 90608525
[3-(methylamino)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone;hydrochloride
CID 119489248
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 75402421
N-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]acetamide
CID 94351144
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46698313
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 119577529
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 43041303
[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 100840144
4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one
CID 35795598
(2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 99773637
1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one
CID 94628020

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (CID 94061459) is azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The InChIKey is POJDORLRLSEYFV-WFASDCNBSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12-15(16(18)17-10-6-2-3-7-11-17)20-14-9-5-4-8-13(14)19-12/h4-5,8-9,12,15H,2-3,6-7,10-11H2,1H3/t12-,15-/m0/s1.
What are the key properties of azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone has a molecular weight of 275.35 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is sourced from PubChem (CID 94061459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).