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

C15H19ClN2O2 — CID 137460491

IUPACN-methyl-1-[(1S)-6-(1,2-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine;hydrochloride
SMILESCNC[C@H]1OCCCc2c(-c3ccno3)cccc21.Cl
InChIInChI=1S/C15H18N2O2.ClH/c1-16-10-15-13-5-2-4-12(14-7-8-17-19-14)11(13)6-3-9-18-15;/h2,4-5,7-8,15-16H,3,6,9-10H2,1H3;1H/t15-;/m1./s1
InChIKeyIEHXPTQAGUFMME-XFULWGLBSA-N
MW294.78 g/mol
LogP2.99
Rot. Bonds3

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

N-methyl-1-[(1S)-6-(1,2-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine;hydrochloride (PubChem CID 137460491) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is N-methyl-1-[(1S)-6-(1,2-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[(1S)-6-(1,2-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine;hydrochloride
PubChem CID137460491
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC NameN-methyl-1-[(1S)-6-(1,2-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine;hydrochloride
SMILESCNC[C@H]1OCCCc2c(-c3ccno3)cccc21.Cl
InChIInChI=1S/C15H18N2O2.ClH/c1-16-10-15-13-5-2-4-12(14-7-8-17-19-14)11(13)6-3-9-18-15;/h2,4-5,7-8,15-16H,3,6,9-10H2,1H3;1H/t15-;/m1./s1
InChIKeyIEHXPTQAGUFMME-XFULWGLBSA-N
XLogP2.99
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[5-(1,2-oxazol-5-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460481
N-methyl-1-[(1R)-5-pyrimidin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460474
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-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
CID 137460622
N-methyl-1-(5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride
CID 137460383
N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine
CID 137460135
N-methyl-1-[(1R)-5-pyridin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460678
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-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
1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride
CID 156579260
N-methyl-1-[(1S)-5-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460397

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(1S)-6-(1,2-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine;hydrochloride?
The IUPAC name of N-methyl-1-[(1S)-6-(1,2-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine;hydrochloride (CID 137460491) is N-methyl-1-[(1S)-6-(1,2-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine;hydrochloride.
What is the SMILES notation for N-methyl-1-[(1S)-6-(1,2-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine;hydrochloride?
The canonical SMILES for N-methyl-1-[(1S)-6-(1,2-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine;hydrochloride is CNC[C@H]1OCCCc2c(-c3ccno3)cccc21.Cl.
What is the InChIKey of N-methyl-1-[(1S)-6-(1,2-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine;hydrochloride?
The InChIKey is IEHXPTQAGUFMME-XFULWGLBSA-N. The full InChI is InChI=1S/C15H18N2O2.ClH/c1-16-10-15-13-5-2-4-12(14-7-8-17-19-14)11(13)6-3-9-18-15;/h2,4-5,7-8,15-16H,3,6,9-10H2,1H3;1H/t15-;/m1./s1.
What are the key properties of N-methyl-1-[(1S)-6-(1,2-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine;hydrochloride?
N-methyl-1-[(1S)-6-(1,2-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine;hydrochloride has a molecular weight of 294.78 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(1S)-6-(1,2-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine;hydrochloride is sourced from PubChem (CID 137460491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).