azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone

C20H23N3O3 — CID 109157408

IUPACazepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone
SMILESO=C(c1ccc(NCc2ccc3c(c2)OCO3)nc1)N1CCCCCC1
InChIInChI=1S/C20H23N3O3/c24-20(23-9-3-1-2-4-10-23)16-6-8-19(22-13-16)21-12-15-5-7-17-18(11-15)26-14-25-17/h5-8,11,13H,1-4,9-10,12,14H2,(H,21,22)
InChIKeyMBQKHZRRDDWSPL-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.44
Rot. Bonds4

About azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone

azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone (PubChem CID 109157408) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone
PubChem CID109157408
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Nameazepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone
SMILESO=C(c1ccc(NCc2ccc3c(c2)OCO3)nc1)N1CCCCCC1
InChIInChI=1S/C20H23N3O3/c24-20(23-9-3-1-2-4-10-23)16-6-8-19(22-13-16)21-12-15-5-7-17-18(11-15)26-14-25-17/h5-8,11,13H,1-4,9-10,12,14H2,(H,21,22)
InChIKeyMBQKHZRRDDWSPL-UHFFFAOYSA-N
XLogP3.44
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109157414
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109370505
5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109105830
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 109156686
[4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone
CID 53333981
N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide
CID 109156766
6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide
CID 109157436
N-(3-acetylphenyl)-6-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carboxamide
CID 109157444
[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109234661
azepan-1-yl-[6-(propylamino)-3-pyridinyl]methanone
CID 62172577
2-amino-N-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]acetamide
CID 39179801

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone (CID 109157408) is azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone is O=C(c1ccc(NCc2ccc3c(c2)OCO3)nc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone?
The InChIKey is MBQKHZRRDDWSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-20(23-9-3-1-2-4-10-23)16-6-8-19(22-13-16)21-12-15-5-7-17-18(11-15)26-14-25-17/h5-8,11,13H,1-4,9-10,12,14H2,(H,21,22).
What are the key properties of azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone?
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone has a molecular weight of 353.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 109157408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).