8-bromo-11-(1-methylpiperidin-4-yl)-5H-[1]benzoxepino[4,3-b]pyridin-11-ol

C19H21BrN2O2 — CID 10452911

IUPAC8-bromo-11-(1-methylpiperidin-4-yl)-5H-[1]benzoxepino[4,3-b]pyridin-11-ol
SMILESCN1CCC(C2(O)c3ccc(Br)cc3OCc3cccnc32)CC1
InChIInChI=1S/C19H21BrN2O2/c1-22-9-6-14(7-10-22)19(23)16-5-4-15(20)11-17(16)24-12-13-3-2-8-21-18(13)19/h2-5,8,11,14,23H,6-7,9-10,12H2,1H3
InChIKeyJXLROEULSPXYMD-UHFFFAOYSA-N
MW389.29 g/mol
LogP3.31
Rot. Bonds1

About 8-bromo-11-(1-methylpiperidin-4-yl)-5H-[1]benzoxepino[4,3-b]pyridin-11-ol

8-bromo-11-(1-methylpiperidin-4-yl)-5H-[1]benzoxepino[4,3-b]pyridin-11-ol (PubChem CID 10452911) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is 8-bromo-11-(1-methylpiperidin-4-yl)-5H-[1]benzoxepino[4,3-b]pyridin-11-ol.

Molecular Properties

Compound Name8-bromo-11-(1-methylpiperidin-4-yl)-5H-[1]benzoxepino[4,3-b]pyridin-11-ol
PubChem CID10452911
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Name8-bromo-11-(1-methylpiperidin-4-yl)-5H-[1]benzoxepino[4,3-b]pyridin-11-ol
SMILESCN1CCC(C2(O)c3ccc(Br)cc3OCc3cccnc32)CC1
InChIInChI=1S/C19H21BrN2O2/c1-22-9-6-14(7-10-22)19(23)16-5-4-15(20)11-17(16)24-12-13-3-2-8-21-18(13)19/h2-5,8,11,14,23H,6-7,9-10,12H2,1H3
InChIKeyJXLROEULSPXYMD-UHFFFAOYSA-N
XLogP3.31
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-11-(1-methylpiperidin-4-yl)-5H-[1]benzoxepino[4,3-b]pyridin-11-ol?
The IUPAC name of 8-bromo-11-(1-methylpiperidin-4-yl)-5H-[1]benzoxepino[4,3-b]pyridin-11-ol (CID 10452911) is 8-bromo-11-(1-methylpiperidin-4-yl)-5H-[1]benzoxepino[4,3-b]pyridin-11-ol.
What is the SMILES notation for 8-bromo-11-(1-methylpiperidin-4-yl)-5H-[1]benzoxepino[4,3-b]pyridin-11-ol?
The canonical SMILES for 8-bromo-11-(1-methylpiperidin-4-yl)-5H-[1]benzoxepino[4,3-b]pyridin-11-ol is CN1CCC(C2(O)c3ccc(Br)cc3OCc3cccnc32)CC1.
What is the InChIKey of 8-bromo-11-(1-methylpiperidin-4-yl)-5H-[1]benzoxepino[4,3-b]pyridin-11-ol?
The InChIKey is JXLROEULSPXYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c1-22-9-6-14(7-10-22)19(23)16-5-4-15(20)11-17(16)24-12-13-3-2-8-21-18(13)19/h2-5,8,11,14,23H,6-7,9-10,12H2,1H3.
What are the key properties of 8-bromo-11-(1-methylpiperidin-4-yl)-5H-[1]benzoxepino[4,3-b]pyridin-11-ol?
8-bromo-11-(1-methylpiperidin-4-yl)-5H-[1]benzoxepino[4,3-b]pyridin-11-ol has a molecular weight of 389.29 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-11-(1-methylpiperidin-4-yl)-5H-[1]benzoxepino[4,3-b]pyridin-11-ol is sourced from PubChem (CID 10452911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).