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

C15H18N2O2 — CID 137460592

IUPACN-methyl-1-[(1S)-6-(1,3-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
SMILESCNC[C@H]1OCCCc2c(-c3cnco3)cccc21
InChIInChI=1S/C15H18N2O2/c1-16-8-14-12-4-2-5-13(15-9-17-10-19-15)11(12)6-3-7-18-14/h2,4-5,9-10,14,16H,3,6-8H2,1H3/t14-/m1/s1
InChIKeyUZFIOCRYPPMYFZ-CQSZACIVSA-N
MW258.32 g/mol
LogP2.56
Rot. Bonds3

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

N-methyl-1-[(1S)-6-(1,3-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine (PubChem CID 137460592) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is N-methyl-1-[(1S)-6-(1,3-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[(1S)-6-(1,3-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
PubChem CID137460592
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC NameN-methyl-1-[(1S)-6-(1,3-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
SMILESCNC[C@H]1OCCCc2c(-c3cnco3)cccc21
InChIInChI=1S/C15H18N2O2/c1-16-8-14-12-4-2-5-13(15-9-17-10-19-15)11(12)6-3-7-18-14/h2,4-5,9-10,14,16H,3,6-8H2,1H3/t14-/m1/s1
InChIKeyUZFIOCRYPPMYFZ-CQSZACIVSA-N
XLogP2.56
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[6-(1,3-thiazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
CID 137460394
N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine
CID 137460135
N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
CID 137460622
N-methyl-1-[5-(1,2-oxazol-5-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460481
N-methyl-1-[(1R)-5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460178
N-methylmethanamine;5-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)-1,3-oxazole
CID 142525736
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-thiazol-5-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460565
N-methyl-1-[(1R)-5-pyrimidin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460474
N-methyl-1-(5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride
CID 137460383
N-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460251

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(1S)-6-(1,3-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine?
The IUPAC name of N-methyl-1-[(1S)-6-(1,3-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine (CID 137460592) is N-methyl-1-[(1S)-6-(1,3-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine.
What is the SMILES notation for N-methyl-1-[(1S)-6-(1,3-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine?
The canonical SMILES for N-methyl-1-[(1S)-6-(1,3-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine is CNC[C@H]1OCCCc2c(-c3cnco3)cccc21.
What is the InChIKey of N-methyl-1-[(1S)-6-(1,3-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine?
The InChIKey is UZFIOCRYPPMYFZ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-16-8-14-12-4-2-5-13(15-9-17-10-19-15)11(12)6-3-7-18-14/h2,4-5,9-10,14,16H,3,6-8H2,1H3/t14-/m1/s1.
What are the key properties of N-methyl-1-[(1S)-6-(1,3-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine?
N-methyl-1-[(1S)-6-(1,3-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine has a molecular weight of 258.32 g/mol, XLogP of 2.56, 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-(1,3-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine is sourced from PubChem (CID 137460592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).