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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Related Compounds

8-methoxy-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine
CID 10358767
8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine
CID 15780499
4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate
CID 23289842
8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine
CID 10358036
13-chloro-2-(1-cyclobutylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 155561547
13-chloro-2-[1-(3-chloropropyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 71723162
3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol
CID 22980541
ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate
CID 10222377
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 18715431
(2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol
CID 46893502
11-piperidin-4-ylidene-5H-[1]benzoxepino[4,3-b]pyridine
CID 10423688
ethyl 4-(8-chloro-3-nitro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidine-1-carboxylate
CID 23289876

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).