1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one

C22H23Br2ClN2O — CID 59157843

IUPAC1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C22H23Br2ClN2O/c1-2-19(28)27-7-5-13(6-8-27)21-20-14(10-17(25)11-18(20)24)3-4-15-9-16(23)12-26-22(15)21/h9-13,21H,2-8H2,1H3
InChIKeyYRPQOVCPGYZJAW-UHFFFAOYSA-N
MW526.70 g/mol
LogP6.14
Rot. Bonds2

About 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one

1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 59157843) has the molecular formula C22H23Br2ClN2O and a molecular weight of 526.70 g/mol. Its IUPAC name is 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one
PubChem CID59157843
Molecular FormulaC22H23Br2ClN2O
Molecular Weight526.70 g/mol
Exact Mass523.99
IUPAC Name1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C22H23Br2ClN2O/c1-2-19(28)27-7-5-13(6-8-27)21-20-14(10-17(25)11-18(20)24)3-4-15-9-16(23)12-26-22(15)21/h9-13,21H,2-8H2,1H3
InChIKeyYRPQOVCPGYZJAW-UHFFFAOYSA-N
XLogP6.14
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one (CID 59157843) is 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.
What is the InChIKey of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is YRPQOVCPGYZJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2ClN2O/c1-2-19(28)27-7-5-13(6-8-27)21-20-14(10-17(25)11-18(20)24)3-4-15-9-16(23)12-26-22(15)21/h9-13,21H,2-8H2,1H3.
What are the key properties of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one?
1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 526.70 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59157843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).