6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C20H20BrClN2 — CID 18715405

IUPAC6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCN1CCC(C2c3ccc(Cl)cc3C=Cc3cc(Br)cnc32)CC1
InChIInChI=1S/C20H20BrClN2/c1-24-8-6-13(7-9-24)19-18-5-4-17(22)11-14(18)2-3-15-10-16(21)12-23-20(15)19/h2-5,10-13,19H,6-9H2,1H3
InChIKeyZHWNERKEWYNOQI-UHFFFAOYSA-N
MW403.75 g/mol
LogP5.45
Rot. Bonds1

About 6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 18715405) has the molecular formula C20H20BrClN2 and a molecular weight of 403.75 g/mol. Its IUPAC name is 6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID18715405
Molecular FormulaC20H20BrClN2
Molecular Weight403.75 g/mol
Exact Mass402.05
IUPAC Name6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCN1CCC(C2c3ccc(Cl)cc3C=Cc3cc(Br)cnc32)CC1
InChIInChI=1S/C20H20BrClN2/c1-24-8-6-13(7-9-24)19-18-5-4-17(22)11-14(18)2-3-15-10-16(21)12-23-20(15)19/h2-5,10-13,19H,6-9H2,1H3
InChIKeyZHWNERKEWYNOQI-UHFFFAOYSA-N
XLogP5.45
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.75
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of 6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 18715405) is 6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for 6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for 6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is CN1CCC(C2c3ccc(Cl)cc3C=Cc3cc(Br)cnc32)CC1.
What is the InChIKey of 6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is ZHWNERKEWYNOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN2/c1-24-8-6-13(7-9-24)19-18-5-4-17(22)11-14(18)2-3-15-10-16(21)12-23-20(15)19/h2-5,10-13,19H,6-9H2,1H3.
What are the key properties of 6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 403.75 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 18715405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).