11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine

C18H21N3O — CID 13469338

IUPAC11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine
SMILESCN1CCN(C2c3ccccc3OCc3ncccc32)CC1
InChIInChI=1S/C18H21N3O/c1-20-9-11-21(12-10-20)18-14-6-4-8-19-16(14)13-22-17-7-3-2-5-15(17)18/h2-8,18H,9-13H2,1H3
InChIKeyKMVYVLJOBMLFRD-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.31
Rot. Bonds1

About 11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine

11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine (PubChem CID 13469338) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine.

Molecular Properties

Compound Name11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine
PubChem CID13469338
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine
SMILESCN1CCN(C2c3ccccc3OCc3ncccc32)CC1
InChIInChI=1S/C18H21N3O/c1-20-9-11-21(12-10-20)18-14-6-4-8-19-16(14)13-22-17-7-3-2-5-15(17)18/h2-8,18H,9-13H2,1H3
InChIKeyKMVYVLJOBMLFRD-UHFFFAOYSA-N
XLogP2.31
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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US10155760, Example 125
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US10155760, Example 122
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Frequently Asked Questions

What is the IUPAC name of 11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine?
The IUPAC name of 11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine (CID 13469338) is 11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine.
What is the SMILES notation for 11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine?
The canonical SMILES for 11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine is CN1CCN(C2c3ccccc3OCc3ncccc32)CC1.
What is the InChIKey of 11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine?
The InChIKey is KMVYVLJOBMLFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-20-9-11-21(12-10-20)18-14-6-4-8-19-16(14)13-22-17-7-3-2-5-15(17)18/h2-8,18H,9-13H2,1H3.
What are the key properties of 11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine?
11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine has a molecular weight of 295.39 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine is sourced from PubChem (CID 13469338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).