2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;1-bromo-2-fluoro-4-(2-methoxyethoxy)benzene;4-bromo-3-fluorophenol;tert-butyl 4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate;1-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine;hydrochloride

C75H95Br2ClF5N13O13 — CID 157123976

About 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;1-bromo-2-fluoro-4-(2-methoxyethoxy)benzene;4-bromo-3-fluorophenol;tert-butyl 4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate;1-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine;hydrochloride

2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;1-bromo-2-fluoro-4-(2-methoxyethoxy)benzene;4-bromo-3-fluorophenol;tert-butyl 4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate;1-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine;hydrochloride (PubChem CID 157123976) has the molecular formula C75H95Br2ClF5N13O13 and a molecular weight of 1676.91 g/mol. Its IUPAC name is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;1-bromo-2-fluoro-4-(2-methoxyethoxy)benzene;4-bromo-3-fluorophenol;tert-butyl 4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate;1-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine;hydrochloride.

Molecular Properties

• Compound Name: 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;1-bromo-2-fluoro-4-(2-methoxyethoxy)benzene;4-bromo-3-fluorophenol;tert-butyl 4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate;1-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine;hydrochloride
• PubChem CID: 157123976
• Molecular Formula: C75H95Br2ClF5N13O13
• Molecular Weight: 1676.91 g/mol
• Exact Mass: 1673.51
• IUPAC Name: 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;1-bromo-2-fluoro-4-(2-methoxyethoxy)benzene;4-bromo-3-fluorophenol;tert-butyl 4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate;1-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine;hydrochloride
• SMILES: COCCOc1ccc(Br)c(F)c1.COCCOc1ccc(N2CCN(C(=O)C(CC(C)C)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1.COCCOc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.COCCOc1ccc(N2CCNCC2)c(F)c1.Cl.Oc1ccc(Br)c(F)c1
• InChI: InChI=1S/C29H34FN9O4.C18H27FN2O4.C13H19FN2O2.C9H10BrFO2.C6H4BrFO.ClH/c1-18(2)15-23(28(40)37-10-8-36(9-11-37)22-7-6-19(16-21(22)30)42-14-13-41-3)38-27-20(17-32-38)26-33-25(24-5-4-12-43-24)35-39(26)29(31)34-27;1-18(2,3)25-17(22)21-9-7-20(8-10-21)16-6-5-14(13-15(16)19)24-12-11-23-4;1-17-8-9-18-11-2-3-13(12(14)10-11)16-6-4-15-5-7-16;1-12-4-5-13-7-2-3-8(10)9(11)6-7;7-5-2-1-4(9)3-6(5)8;/h4-7,12,16-18,23H,8-11,13-15H2,1-3H3,(H2,31,34);5-6,13H,7-12H2,1-4H3;2-3,10,15H,4-9H2,1H3;2-3,6H,4-5H2,1H3;1-3,9H;1H
• InChIKey: TWQQAIZXIPXJLD-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 265.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1676.91
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;1-bromo-2-fluoro-4-(2-methoxyethoxy)benzene;4-bromo-3-fluorophenol;tert-butyl 4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate;1-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine;hydrochloride?

The IUPAC name of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;1-bromo-2-fluoro-4-(2-methoxyethoxy)benzene;4-bromo-3-fluorophenol;tert-butyl 4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate;1-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine;hydrochloride (CID 157123976) is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;1-bromo-2-fluoro-4-(2-methoxyethoxy)benzene;4-bromo-3-fluorophenol;tert-butyl 4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate;1-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine;hydrochloride.

What is the SMILES notation for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;1-bromo-2-fluoro-4-(2-methoxyethoxy)benzene;4-bromo-3-fluorophenol;tert-butyl 4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate;1-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine;hydrochloride?

The canonical SMILES for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;1-bromo-2-fluoro-4-(2-methoxyethoxy)benzene;4-bromo-3-fluorophenol;tert-butyl 4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate;1-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine;hydrochloride is COCCOc1ccc(Br)c(F)c1.COCCOc1ccc(N2CCN(C(=O)C(CC(C)C)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1.COCCOc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.COCCOc1ccc(N2CCNCC2)c(F)c1.Cl.Oc1ccc(Br)c(F)c1.

What is the InChIKey of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;1-bromo-2-fluoro-4-(2-methoxyethoxy)benzene;4-bromo-3-fluorophenol;tert-butyl 4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate;1-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine;hydrochloride?

The InChIKey is TWQQAIZXIPXJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN9O4.C18H27FN2O4.C13H19FN2O2.C9H10BrFO2.C6H4BrFO.ClH/c1-18(2)15-23(28(40)37-10-8-36(9-11-37)22-7-6-19(16-21(22)30)42-14-13-41-3)38-27-20(17-32-38)26-33-25(24-5-4-12-43-24)35-39(26)29(31)34-27;1-18(2,3)25-17(22)21-9-7-20(8-10-21)16-6-5-14(13-15(16)19)24-12-11-23-4;1-17-8-9-18-11-2-3-13(12(14)10-11)16-6-4-15-5-7-16;1-12-4-5-13-7-2-3-8(10)9(11)6-7;7-5-2-1-4(9)3-6(5)8;/h4-7,12,16-18,23H,8-11,13-15H2,1-3H3,(H2,31,34);5-6,13H,7-12H2,1-4H3;2-3,10,15H,4-9H2,1H3;2-3,6H,4-5H2,1H3;1-3,9H;1H.

What are the key properties of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;1-bromo-2-fluoro-4-(2-methoxyethoxy)benzene;4-bromo-3-fluorophenol;tert-butyl 4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate;1-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine;hydrochloride?

2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;1-bromo-2-fluoro-4-(2-methoxyethoxy)benzene;4-bromo-3-fluorophenol;tert-butyl 4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate;1-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine;hydrochloride has a molecular weight of 1676.91 g/mol, XLogP of 12.91, 24 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;1-bromo-2-fluoro-4-(2-methoxyethoxy)benzene;4-bromo-3-fluorophenol;tert-butyl 4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate;1-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 157123976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).