pyridin-3-yl-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

C20H20N2O2S — CID 45189027

IUPACpyridin-3-yl-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESOC(c1cccnc1)c1ccc2c(c1)CN(Cc1cccs1)CCO2
InChIInChI=1S/C20H20N2O2S/c23-20(16-3-1-7-21-12-16)15-5-6-19-17(11-15)13-22(8-9-24-19)14-18-4-2-10-25-18/h1-7,10-12,20,23H,8-9,13-14H2
InChIKeyHBDUXUMFZOEMHI-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.62
Rot. Bonds4

About pyridin-3-yl-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

pyridin-3-yl-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (PubChem CID 45189027) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is pyridin-3-yl-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.

Molecular Properties

Compound Namepyridin-3-yl-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
PubChem CID45189027
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Namepyridin-3-yl-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESOC(c1cccnc1)c1ccc2c(c1)CN(Cc1cccs1)CCO2
InChIInChI=1S/C20H20N2O2S/c23-20(16-3-1-7-21-12-16)15-5-6-19-17(11-15)13-22(8-9-24-19)14-18-4-2-10-25-18/h1-7,10-12,20,23H,8-9,13-14H2
InChIKeyHBDUXUMFZOEMHI-UHFFFAOYSA-N
XLogP3.62
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The IUPAC name of pyridin-3-yl-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (CID 45189027) is pyridin-3-yl-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.
What is the SMILES notation for pyridin-3-yl-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The canonical SMILES for pyridin-3-yl-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is OC(c1cccnc1)c1ccc2c(c1)CN(Cc1cccs1)CCO2.
What is the InChIKey of pyridin-3-yl-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The InChIKey is HBDUXUMFZOEMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c23-20(16-3-1-7-21-12-16)15-5-6-19-17(11-15)13-22(8-9-24-19)14-18-4-2-10-25-18/h1-7,10-12,20,23H,8-9,13-14H2.
What are the key properties of pyridin-3-yl-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
pyridin-3-yl-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol has a molecular weight of 352.46 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is sourced from PubChem (CID 45189027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).