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]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C44H47Br4Cl2N5O3S — CID 161062703

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]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

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]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 161062703) has the molecular formula C44H47Br4Cl2N5O3S and a molecular weight of 1116.48 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]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

• Compound Name: 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]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• PubChem CID: 161062703
• Molecular Formula: C44H47Br4Cl2N5O3S
• Molecular Weight: 1116.48 g/mol
• Exact Mass: 1110.95
• IUPAC Name: 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]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• SMILES: Clc1cc(Br)c2c(c1)CCc1cc(Br)cnc1C2C1CCNCC1.O=C(CN1CCS(=O)(=O)CC1)N1CCC(C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
• InChI: InChI=1S/C25H28Br2ClN3O3S.C19H19Br2ClN2/c26-19-11-18-2-1-17-12-20(28)13-21(27)23(17)24(25(18)29-14-19)16-3-5-31(6-4-16)22(32)15-30-7-9-35(33,34)10-8-30;20-14-7-13-2-1-12-8-15(22)9-16(21)17(12)18(19(13)24-10-14)11-3-5-23-6-4-11/h11-14,16,24H,1-10,15H2;7-11,18,23H,1-6H2
• InChIKey: UDPGLFAPNBQKEX-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1116.48
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

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]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 161062703) 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]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

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]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

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]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Clc1cc(Br)c2c(c1)CCc1cc(Br)cnc1C2C1CCNCC1.O=C(CN1CCS(=O)(=O)CC1)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]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The InChIKey is UDPGLFAPNBQKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Br2ClN3O3S.C19H19Br2ClN2/c26-19-11-18-2-1-17-12-20(28)13-21(27)23(17)24(25(18)29-14-19)16-3-5-31(6-4-16)22(32)15-30-7-9-35(33,34)10-8-30;20-14-7-13-2-1-12-8-15(22)9-16(21)17(12)18(19(13)24-10-14)11-3-5-23-6-4-11/h11-14,16,24H,1-10,15H2;7-11,18,23H,1-6H2.

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]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

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]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 1116.48 g/mol, XLogP of 9.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 161062703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).