1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone

C22H23BrCl2N2O — CID 91161154

IUPAC1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC2c3ncc(Br)cc3CCc3cc(Cl)cc(Cl)c32)CC1
InChIInChI=1S/C22H23BrCl2N2O/c1-13(28)27-6-4-14(5-7-27)8-19-21-15(10-18(24)11-20(21)25)2-3-16-9-17(23)12-26-22(16)19/h9-12,14,19H,2-8H2,1H3
InChIKeyZSNLHYSWRRQCLT-UHFFFAOYSA-N
MW482.25 g/mol
LogP6.03
Rot. Bonds2

About 1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone

1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 91161154) has the molecular formula C22H23BrCl2N2O and a molecular weight of 482.25 g/mol. Its IUPAC name is 1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone
PubChem CID91161154
Molecular FormulaC22H23BrCl2N2O
Molecular Weight482.25 g/mol
Exact Mass480.04
IUPAC Name1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC2c3ncc(Br)cc3CCc3cc(Cl)cc(Cl)c32)CC1
InChIInChI=1S/C22H23BrCl2N2O/c1-13(28)27-6-4-14(5-7-27)8-19-21-15(10-18(24)11-20(21)25)2-3-16-9-17(23)12-26-22(16)19/h9-12,14,19H,2-8H2,1H3
InChIKeyZSNLHYSWRRQCLT-UHFFFAOYSA-N
XLogP6.03
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.25
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone (CID 91161154) is 1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CC2c3ncc(Br)cc3CCc3cc(Cl)cc(Cl)c32)CC1.
What is the InChIKey of 1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is ZSNLHYSWRRQCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrCl2N2O/c1-13(28)27-6-4-14(5-7-27)8-19-21-15(10-18(24)11-20(21)25)2-3-16-9-17(23)12-26-22(16)19/h9-12,14,19H,2-8H2,1H3.
What are the key properties of 1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone?
1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 482.25 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91161154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).