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-(oxolan-2-yl)ethanone

C25H27Br2ClN2O2 — CID 10303741

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-(oxolan-2-yl)ethanone

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-(oxolan-2-yl)ethanone (PubChem CID 10303741) has the molecular formula C25H27Br2ClN2O2 and a molecular weight of 582.76 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-(oxolan-2-yl)ethanone.

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-(oxolan-2-yl)ethanone
• PubChem CID: 10303741
• Molecular Formula: C25H27Br2ClN2O2
• Molecular Weight: 582.76 g/mol
• Exact Mass: 580.01
• 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-(oxolan-2-yl)ethanone
• SMILES: O=C(CC1CCCO1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
• InChI: InChI=1S/C25H27Br2ClN2O2/c26-18-10-17-4-3-16-11-19(28)12-21(27)23(16)24(25(17)29-14-18)15-5-7-30(8-6-15)22(31)13-20-2-1-9-32-20/h10-12,14-15,20,24H,1-9,13H2/t20?,24-/m1/s1
• InChIKey: CHLMQFGJNWAVRL-PIFIWZBESA-N
• XLogP: 6.30
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.76
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(oxolan-2-yl)ethanone?

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-(oxolan-2-yl)ethanone (CID 10303741) 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-(oxolan-2-yl)ethanone.

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-(oxolan-2-yl)ethanone?

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-(oxolan-2-yl)ethanone is O=C(CC1CCCO1)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-(oxolan-2-yl)ethanone?

The InChIKey is CHLMQFGJNWAVRL-PIFIWZBESA-N. The full InChI is InChI=1S/C25H27Br2ClN2O2/c26-18-10-17-4-3-16-11-19(28)12-21(27)23(16)24(25(17)29-14-18)15-5-7-30(8-6-15)22(31)13-20-2-1-9-32-20/h10-12,14-15,20,24H,1-9,13H2/t20?,24-/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-(oxolan-2-yl)ethanone?

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-(oxolan-2-yl)ethanone has a molecular weight of 582.76 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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-(oxolan-2-yl)ethanone is sourced from PubChem (CID 10303741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).