1-[4-[(2R)-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]-2-methylpropan-1-one

C23H25Br2ClN2O — CID 10792548

About 1-[4-[(2R)-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]-2-methylpropan-1-one

1-[4-[(2R)-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]-2-methylpropan-1-one (PubChem CID 10792548) has the molecular formula C23H25Br2ClN2O and a molecular weight of 540.73 g/mol. Its IUPAC name is 1-[4-[(2R)-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]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(2R)-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]-2-methylpropan-1-one
• PubChem CID: 10792548
• Molecular Formula: C23H25Br2ClN2O
• Molecular Weight: 540.73 g/mol
• Exact Mass: 538.00
• IUPAC Name: 1-[4-[(2R)-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]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
• InChI: InChI=1S/C23H25Br2ClN2O/c1-13(2)23(29)28-7-5-14(6-8-28)21-20-15(10-18(26)11-19(20)25)3-4-16-9-17(24)12-27-22(16)21/h9-14,21H,3-8H2,1-2H3/t21-/m1/s1
• InChIKey: QDVKTWIPTYWNHQ-OAQYLSRUSA-N
• XLogP: 6.39
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-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]-2-methylpropan-1-one?

The IUPAC name of 1-[4-[(2R)-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]-2-methylpropan-1-one (CID 10792548) is 1-[4-[(2R)-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]-2-methylpropan-1-one.

What is the SMILES notation for 1-[4-[(2R)-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]-2-methylpropan-1-one?

The canonical SMILES for 1-[4-[(2R)-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]-2-methylpropan-1-one is CC(C)C(=O)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.

What is the InChIKey of 1-[4-[(2R)-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]-2-methylpropan-1-one?

The InChIKey is QDVKTWIPTYWNHQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H25Br2ClN2O/c1-13(2)23(29)28-7-5-14(6-8-28)21-20-15(10-18(26)11-19(20)25)3-4-16-9-17(24)12-27-22(16)21/h9-14,21H,3-8H2,1-2H3/t21-/m1/s1.

What are the key properties of 1-[4-[(2R)-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]-2-methylpropan-1-one?

1-[4-[(2R)-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]-2-methylpropan-1-one has a molecular weight of 540.73 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2R)-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]-2-methylpropan-1-one is sourced from PubChem (CID 10792548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).