[2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

C16H16N2O3 — CID 116601856

IUPAC[2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESNCc1cc(C(=O)c2ccc3c(c2)OCCCO3)ccn1
InChIInChI=1S/C16H16N2O3/c17-10-13-8-12(4-5-18-13)16(19)11-2-3-14-15(9-11)21-7-1-6-20-14/h2-5,8-9H,1,6-7,10,17H2
InChIKeyAVDGXOOPXWKLFB-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.93
Rot. Bonds3

About [2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

[2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (PubChem CID 116601856) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is [2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
PubChem CID116601856
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name[2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESNCc1cc(C(=O)c2ccc3c(c2)OCCCO3)ccn1
InChIInChI=1S/C16H16N2O3/c17-10-13-8-12(4-5-18-13)16(19)11-2-3-14-15(9-11)21-7-1-6-20-14/h2-5,8-9H,1,6-7,10,17H2
InChIKeyAVDGXOOPXWKLFB-UHFFFAOYSA-N
XLogP1.93
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(aminomethyl)-4-pyridinyl]-pyrimidin-5-ylmethanone
CID 116601786
[2-(aminomethyl)-4-pyridinyl]-[4-(trifluoromethyl)phenyl]methanone
CID 116601926
(3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63093813
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-fluoro-4-methylphenyl)methanone
CID 43337618
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone
CID 79722939
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methyl-2-pyridinyl)methanone
CID 63840653
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
2-(aminomethyl)pyridine-4-carboxamide;hydrochloride
CID 135395084
(2-amino-5-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 82696905
[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one
CID 116560166
[2-(aminomethyl)-4-pyridinyl]-(azocan-1-yl)methanone
CID 114325572

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The IUPAC name of [2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (CID 116601856) is [2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is NCc1cc(C(=O)c2ccc3c(c2)OCCCO3)ccn1.
What is the InChIKey of [2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The InChIKey is AVDGXOOPXWKLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-10-13-8-12(4-5-18-13)16(19)11-2-3-14-15(9-11)21-7-1-6-20-14/h2-5,8-9H,1,6-7,10,17H2.
What are the key properties of [2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
[2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone has a molecular weight of 284.32 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is sourced from PubChem (CID 116601856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).