N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine

C16H19N3O — CID 137460135

IUPACN-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine
SMILESCNCC1OCCCc2c(-c3cnccn3)cccc21
InChIInChI=1S/C16H19N3O/c1-17-11-16-14-5-2-4-13(12(14)6-3-9-20-16)15-10-18-7-8-19-15/h2,4-5,7-8,10,16-17H,3,6,9,11H2,1H3
InChIKeyOAJYDRUKDNYVAT-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.37
Rot. Bonds3

About N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine

N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine (PubChem CID 137460135) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine
PubChem CID137460135
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC NameN-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine
SMILESCNCC1OCCCc2c(-c3cnccn3)cccc21
InChIInChI=1S/C16H19N3O/c1-17-11-16-14-5-2-4-13(12(14)6-3-9-20-16)15-10-18-7-8-19-15/h2,4-5,7-8,10,16-17H,3,6,9,11H2,1H3
InChIKeyOAJYDRUKDNYVAT-UHFFFAOYSA-N
XLogP2.37
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
CID 137460622
N-methyl-1-[(1R)-5-pyridin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460678
N-methyl-1-[(1S)-6-(1,3-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
CID 137460592
N-methyl-1-[(1R)-5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460178
N-methyl-1-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
CID 137460394
N-methyl-1-[(1S)-6-(1,2-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine;hydrochloride
CID 137460491
N-methyl-1-[(1R)-5-pyrimidin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460474
N-methyl-1-[(1R)-5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460821
N-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460251
N-methyl-1-(5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride
CID 137460383
N-methyl-1-[(1S)-5-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460397
bis(N-methyl-1-(5-phenyl-3,4-dihydro-1H-isochromen-1-yl)methanamine);(5-phenyl-3,4-dihydro-1H-isochromen-1-yl)methanamine;(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine
CID 167625946

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine?
The IUPAC name of N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine (CID 137460135) is N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine.
What is the SMILES notation for N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine?
The canonical SMILES for N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine is CNCC1OCCCc2c(-c3cnccn3)cccc21.
What is the InChIKey of N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine?
The InChIKey is OAJYDRUKDNYVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-17-11-16-14-5-2-4-13(12(14)6-3-9-20-16)15-10-18-7-8-19-15/h2,4-5,7-8,10,16-17H,3,6,9,11H2,1H3.
What are the key properties of N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine?
N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine has a molecular weight of 269.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine is sourced from PubChem (CID 137460135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).