(2S)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone;(2R)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone

C62H60F2N18O8 — CID 157358717

About (2S)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone;(2R)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone

(2S)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone;(2R)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone (PubChem CID 157358717) has the molecular formula C62H60F2N18O8 and a molecular weight of 1223.28 g/mol. Its IUPAC name is (2S)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone;(2R)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: (2S)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone;(2R)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone
• PubChem CID: 157358717
• Molecular Formula: C62H60F2N18O8
• Molecular Weight: 1223.28 g/mol
• Exact Mass: 1222.48
• IUPAC Name: (2S)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone;(2R)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone
• SMILES: COCCOc1ccc(N2CCN(C(=O)[C@@H](c3ccccc3F)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1.COCCOc1ccc(N2CCN(C(=O)[C@H](c3ccccc3F)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
• InChI: InChI=1S/2C31H30FN9O4/c2*1-43-17-18-44-21-10-8-20(9-11-21)38-12-14-39(15-13-38)30(42)26(22-5-2-3-6-24(22)32)40-29-23(19-34-40)28-35-27(25-7-4-16-45-25)37-41(28)31(33)36-29/h2*2-11,16,19,26H,12-15,17-18H2,1H3,(H2,33,36)/t2*26-/m10/s1
• InChIKey: BIJQYMGBXVUNCY-UVZIVPAYSA-N
• XLogP: 6.84
• TPSA: 284.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.28
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
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 (2S)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone;(2R)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone?

The IUPAC name of (2S)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone;(2R)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone (CID 157358717) is (2S)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone;(2R)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for (2S)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone;(2R)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for (2S)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone;(2R)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone is COCCOc1ccc(N2CCN(C(=O)[C@@H](c3ccccc3F)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1.COCCOc1ccc(N2CCN(C(=O)[C@H](c3ccccc3F)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1.

What is the InChIKey of (2S)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone;(2R)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone?

The InChIKey is BIJQYMGBXVUNCY-UVZIVPAYSA-N. The full InChI is InChI=1S/2C31H30FN9O4/c2*1-43-17-18-44-21-10-8-20(9-11-21)38-12-14-39(15-13-38)30(42)26(22-5-2-3-6-24(22)32)40-29-23(19-34-40)28-35-27(25-7-4-16-45-25)37-41(28)31(33)36-29/h2*2-11,16,19,26H,12-15,17-18H2,1H3,(H2,33,36)/t2*26-/m10/s1.

What are the key properties of (2S)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone;(2R)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone?

(2S)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone;(2R)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone has a molecular weight of 1223.28 g/mol, XLogP of 6.84, 18 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone;(2R)-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]-2-(2-fluorophenyl)-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 157358717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).