(2-aminophenyl)-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]methanone;(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis((2R)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane

C103H109Br5Cl5N11O — CID 158560073

About (2-aminophenyl)-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]methanone;(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis((2R)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane

(2-aminophenyl)-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]methanone;(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis((2R)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane (PubChem CID 158560073) has the molecular formula C103H109Br5Cl5N11O and a molecular weight of 2093.87 g/mol. Its IUPAC name is (2-aminophenyl)-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]methanone;(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis((2R)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane.

Molecular Properties

• Compound Name: (2-aminophenyl)-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]methanone;(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis((2R)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane
• PubChem CID: 158560073
• Molecular Formula: C103H109Br5Cl5N11O
• Molecular Weight: 2093.87 g/mol
• Exact Mass: 2085.32
• IUPAC Name: (2-aminophenyl)-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]methanone;(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis((2R)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane
• SMILES: C.Clc1ccc2c(c1)CCc1cc(Br)cnc1C2C1CCNCC1.Clc1ccc2c(c1)CCc1cc(Br)cnc1[C@@H]2C1CCNCC1.Clc1ccc2c(c1)CCc1cc(Br)cnc1[C@@H]2C1CCNCC1.Clc1ccc2c(c1)CCc1cc(Br)cnc1[C@H]2C1CCNCC1.Nc1ccccc1C(=O)N1CCC([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
• InChI: InChI=1S/C26H25BrClN3O.4C19H20BrClN2.CH4/c27-19-13-18-6-5-17-14-20(28)7-8-21(17)24(25(18)30-15-19)16-9-11-31(12-10-16)26(32)22-3-1-2-4-23(22)29;4*20-15-9-14-2-1-13-10-16(21)3-4-17(13)18(19(14)23-11-15)12-5-7-22-8-6-12;/h1-4,7-8,13-16,24H,5-6,9-12,29H2;4*3-4,9-12,18,22H,1-2,5-8H2;1H4/t24-;3*18-;;/m1110../s1
• InChIKey: HQTRNXBPMJFARW-WDOXLRHOSA-N
• XLogP: 25.41
• TPSA: 158.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2093.87
LogP ≤ 5	25.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]methanone;(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis((2R)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane?

The IUPAC name of (2-aminophenyl)-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]methanone;(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis((2R)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane (CID 158560073) is (2-aminophenyl)-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]methanone;(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis((2R)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane.

What is the SMILES notation for (2-aminophenyl)-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]methanone;(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis((2R)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane?

The canonical SMILES for (2-aminophenyl)-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]methanone;(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis((2R)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane is C.Clc1ccc2c(c1)CCc1cc(Br)cnc1C2C1CCNCC1.Clc1ccc2c(c1)CCc1cc(Br)cnc1[C@@H]2C1CCNCC1.Clc1ccc2c(c1)CCc1cc(Br)cnc1[C@@H]2C1CCNCC1.Clc1ccc2c(c1)CCc1cc(Br)cnc1[C@H]2C1CCNCC1.Nc1ccccc1C(=O)N1CCC([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1.

What is the InChIKey of (2-aminophenyl)-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]methanone;(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis((2R)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane?

The InChIKey is HQTRNXBPMJFARW-WDOXLRHOSA-N. The full InChI is InChI=1S/C26H25BrClN3O.4C19H20BrClN2.CH4/c27-19-13-18-6-5-17-14-20(28)7-8-21(17)24(25(18)30-15-19)16-9-11-31(12-10-16)26(32)22-3-1-2-4-23(22)29;4*20-15-9-14-2-1-13-10-16(21)3-4-17(13)18(19(14)23-11-15)12-5-7-22-8-6-12;/h1-4,7-8,13-16,24H,5-6,9-12,29H2;4*3-4,9-12,18,22H,1-2,5-8H2;1H4/t24-;3*18-;;/m1110../s1.

What are the key properties of (2-aminophenyl)-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]methanone;(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis((2R)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane?

(2-aminophenyl)-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]methanone;(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis((2R)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane has a molecular weight of 2093.87 g/mol, XLogP of 25.41, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2-aminophenyl)-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]methanone;(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis((2R)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane is sourced from PubChem (CID 158560073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).