8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine

C24H22ClN3O2 — CID 15780499

IUPAC8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine
SMILES[O-][n+]1ccc(CN2CCC(=C3c4ccc(Cl)cc4OCc4cccnc43)CC2)cc1
InChIInChI=1S/C24H22ClN3O2/c25-20-3-4-21-22(14-20)30-16-19-2-1-9-26-24(19)23(21)18-7-10-27(11-8-18)15-17-5-12-28(29)13-6-17/h1-6,9,12-14H,7-8,10-11,15-16H2
InChIKeyMJYHZIURLLVBNU-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.36
Rot. Bonds2

About 8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine

8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine (PubChem CID 15780499) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine.

Molecular Properties

Compound Name8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine
PubChem CID15780499
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine
SMILES[O-][n+]1ccc(CN2CCC(=C3c4ccc(Cl)cc4OCc4cccnc43)CC2)cc1
InChIInChI=1S/C24H22ClN3O2/c25-20-3-4-21-22(14-20)30-16-19-2-1-9-26-24(19)23(21)18-7-10-27(11-8-18)15-17-5-12-28(29)13-6-17/h1-6,9,12-14H,7-8,10-11,15-16H2
InChIKeyMJYHZIURLLVBNU-UHFFFAOYSA-N
XLogP4.36
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine
CID 15341447
4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate
CID 23289842
8-methoxy-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine
CID 10358767
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
3-[[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]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 162714921
13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidin-1-yl]methyl]-3-pyridinyl]methyl]-2,2,6,6-tetradeuteriopiperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 71315698
5-[[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 169441369
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
ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate;methanesulfonic acid
CID 11443277
(5Z)-4-[[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]methyl]-5-[(4-chlorophenyl)methylidene]furan-2-one
CID 46233294

Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine?
The IUPAC name of 8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine (CID 15780499) is 8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine.
What is the SMILES notation for 8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine?
The canonical SMILES for 8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine is [O-][n+]1ccc(CN2CCC(=C3c4ccc(Cl)cc4OCc4cccnc43)CC2)cc1.
What is the InChIKey of 8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine?
The InChIKey is MJYHZIURLLVBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c25-20-3-4-21-22(14-20)30-16-19-2-1-9-26-24(19)23(21)18-7-10-27(11-8-18)15-17-5-12-28(29)13-6-17/h1-6,9,12-14H,7-8,10-11,15-16H2.
What are the key properties of 8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine?
8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine has a molecular weight of 419.91 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine is sourced from PubChem (CID 15780499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).