[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]-(oxolan-2-yl)methanone

C24H25Br2ClN2O2 — CID 10303372

About [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]-(oxolan-2-yl)methanone

[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]-(oxolan-2-yl)methanone (PubChem CID 10303372) has the molecular formula C24H25Br2ClN2O2 and a molecular weight of 568.74 g/mol. Its IUPAC name is [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]-(oxolan-2-yl)methanone.

Molecular Properties

• Compound Name: [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]-(oxolan-2-yl)methanone
• PubChem CID: 10303372
• Molecular Formula: C24H25Br2ClN2O2
• Molecular Weight: 568.74 g/mol
• Exact Mass: 566.00
• IUPAC Name: [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]-(oxolan-2-yl)methanone
• SMILES: O=C(C1CCCO1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
• InChI: InChI=1S/C24H25Br2ClN2O2/c25-17-10-16-4-3-15-11-18(27)12-19(26)21(15)22(23(16)28-13-17)14-5-7-29(8-6-14)24(30)20-2-1-9-31-20/h10-14,20,22H,1-9H2/t20?,22-/m1/s1
• InChIKey: DTNOBXLPRPKSER-LWMIZPGFSA-N
• XLogP: 5.91
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [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]-(oxolan-2-yl)methanone?

The IUPAC name of [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]-(oxolan-2-yl)methanone (CID 10303372) is [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]-(oxolan-2-yl)methanone.

What is the SMILES notation for [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]-(oxolan-2-yl)methanone?

The canonical SMILES for [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]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.

What is the InChIKey of [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]-(oxolan-2-yl)methanone?

The InChIKey is DTNOBXLPRPKSER-LWMIZPGFSA-N. The full InChI is InChI=1S/C24H25Br2ClN2O2/c25-17-10-16-4-3-15-11-18(27)12-19(26)21(15)22(23(16)28-13-17)14-5-7-29(8-6-14)24(30)20-2-1-9-31-20/h10-14,20,22H,1-9H2/t20?,22-/m1/s1.

What are the key properties of [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]-(oxolan-2-yl)methanone?

[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]-(oxolan-2-yl)methanone has a molecular weight of 568.74 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [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]-(oxolan-2-yl)methanone is sourced from PubChem (CID 10303372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).