8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine

C19H19ClN2O — CID 15341447

IUPAC8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine
SMILESCN1CCC(=C2c3ccc(Cl)cc3OCc3cccnc32)CC1
InChIInChI=1S/C19H19ClN2O/c1-22-9-6-13(7-10-22)18-16-5-4-15(20)11-17(16)23-12-14-3-2-8-21-19(14)18/h2-5,8,11H,6-7,9-10,12H2,1H3
InChIKeyWPSUIXPZDRULOP-UHFFFAOYSA-N
MW326.83 g/mol
LogP4.15
Rot. Bonds

About 8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine

8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine (PubChem CID 15341447) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine.

Molecular Properties

Compound Name8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine
PubChem CID15341447
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine
SMILESCN1CCC(=C2c3ccc(Cl)cc3OCc3cccnc32)CC1
InChIInChI=1S/C19H19ClN2O/c1-22-9-6-13(7-10-22)18-16-5-4-15(20)11-17(16)23-12-14-3-2-8-21-19(14)18/h2-5,8,11H,6-7,9-10,12H2,1H3
InChIKeyWPSUIXPZDRULOP-UHFFFAOYSA-N
XLogP4.15
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine?
The IUPAC name of 8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine (CID 15341447) is 8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine.
What is the SMILES notation for 8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine?
The canonical SMILES for 8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine is CN1CCC(=C2c3ccc(Cl)cc3OCc3cccnc32)CC1.
What is the InChIKey of 8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine?
The InChIKey is WPSUIXPZDRULOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-22-9-6-13(7-10-22)18-16-5-4-15(20)11-17(16)23-12-14-3-2-8-21-19(14)18/h2-5,8,11H,6-7,9-10,12H2,1H3.
What are the key properties of 8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine?
8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine has a molecular weight of 326.83 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine is sourced from PubChem (CID 15341447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).