[(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine

C14H14N2O — CID 167169305

IUPAC[(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine
SMILESNC[C@H]1Cc2ccccc2Oc2ncccc21
InChIInChI=1S/C14H14N2O/c15-9-11-8-10-4-1-2-6-13(10)17-14-12(11)5-3-7-16-14/h1-7,11H,8-9,15H2/t11-/m1/s1
InChIKeyHDYBAHFMGBKLCF-LLVKDONJSA-N
MW226.28 g/mol
LogP2.47
Rot. Bonds1

About [(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine

[(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine (PubChem CID 167169305) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is [(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine.

Molecular Properties

Compound Name[(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine
PubChem CID167169305
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name[(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine
SMILESNC[C@H]1Cc2ccccc2Oc2ncccc21
InChIInChI=1S/C14H14N2O/c15-9-11-8-10-4-1-2-6-13(10)17-14-12(11)5-3-7-16-14/h1-7,11H,8-9,15H2/t11-/m1/s1
InChIKeyHDYBAHFMGBKLCF-LLVKDONJSA-N
XLogP2.47
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine?
The IUPAC name of [(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine (CID 167169305) is [(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine.
What is the SMILES notation for [(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine?
The canonical SMILES for [(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine is NC[C@H]1Cc2ccccc2Oc2ncccc21.
What is the InChIKey of [(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine?
The InChIKey is HDYBAHFMGBKLCF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H14N2O/c15-9-11-8-10-4-1-2-6-13(10)17-14-12(11)5-3-7-16-14/h1-7,11H,8-9,15H2/t11-/m1/s1.
What are the key properties of [(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine?
[(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine has a molecular weight of 226.28 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine is sourced from PubChem (CID 167169305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).