N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine

C17H20N2O — CID 137460622

IUPACN-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
SMILESCNC[C@H]1OCCCc2c(-c3ccccn3)cccc21
InChIInChI=1S/C17H20N2O/c1-18-12-17-15-7-4-6-14(13(15)8-5-11-20-17)16-9-2-3-10-19-16/h2-4,6-7,9-10,17-18H,5,8,11-12H2,1H3/t17-/m1/s1
InChIKeySPGJNQNUZFEVSV-QGZVFWFLSA-N
MW268.36 g/mol
LogP2.97
Rot. Bonds3

About N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine

N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine (PubChem CID 137460622) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
PubChem CID137460622
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC NameN-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
SMILESCNC[C@H]1OCCCc2c(-c3ccccn3)cccc21
InChIInChI=1S/C17H20N2O/c1-18-12-17-15-7-4-6-14(13(15)8-5-11-20-17)16-9-2-3-10-19-16/h2-4,6-7,9-10,17-18H,5,8,11-12H2,1H3/t17-/m1/s1
InChIKeySPGJNQNUZFEVSV-QGZVFWFLSA-N
XLogP2.97
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine with MolForge

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Related Compounds

N-methyl-1-[(1R)-5-pyridin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460678
N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine
CID 137460135
(6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride
CID 137460486
N-methyl-1-[(1R)-5-pyrimidin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460474
[(1R)-5-pyridin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460177
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-[(1S)-6-(1,3-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
CID 137460592
N-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460251
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)-5-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460397
N-methyl-1-[5-(1,2-oxazol-5-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460481
N-methyl-1-[(1R)-5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460821

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine?
The IUPAC name of N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine (CID 137460622) is N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine.
What is the SMILES notation for N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine?
The canonical SMILES for N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine is CNC[C@H]1OCCCc2c(-c3ccccn3)cccc21.
What is the InChIKey of N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine?
The InChIKey is SPGJNQNUZFEVSV-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20N2O/c1-18-12-17-15-7-4-6-14(13(15)8-5-11-20-17)16-9-2-3-10-19-16/h2-4,6-7,9-10,17-18H,5,8,11-12H2,1H3/t17-/m1/s1.
What are the key properties of N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine?
N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine has a molecular weight of 268.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine is sourced from PubChem (CID 137460622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).