(3S,4S)-4-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol

C26H28FN9O4 — CID 146468321

About (3S,4S)-4-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol

(3S,4S)-4-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol (PubChem CID 146468321) has the molecular formula C26H28FN9O4 and a molecular weight of 549.57 g/mol. Its IUPAC name is (3S,4S)-4-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol.

Molecular Properties

• Compound Name: (3S,4S)-4-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol
• PubChem CID: 146468321
• Molecular Formula: C26H28FN9O4
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.22
• IUPAC Name: (3S,4S)-4-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol
• SMILES: Nc1nc2c(cnn2CCN2CCN(c3ccc(O[C@H]4COC[C@@H]4O)cc3F)CC2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C26H28FN9O4/c27-18-12-16(40-22-15-38-14-20(22)37)3-4-19(18)34-8-5-33(6-9-34)7-10-35-24-17(13-29-35)25-30-23(21-2-1-11-39-21)32-36(25)26(28)31-24/h1-4,11-13,20,22,37H,5-10,14-15H2,(H2,28,31)/t20-,22-/m0/s1
• InChIKey: WKDUYYCFQJYOQW-UNMCSNQZSA-N
• XLogP: 1.42
• TPSA: 145.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol?

The IUPAC name of (3S,4S)-4-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol (CID 146468321) is (3S,4S)-4-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol.

What is the SMILES notation for (3S,4S)-4-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol?

The canonical SMILES for (3S,4S)-4-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol is Nc1nc2c(cnn2CCN2CCN(c3ccc(O[C@H]4COC[C@@H]4O)cc3F)CC2)c2nc(-c3ccco3)nn12.

What is the InChIKey of (3S,4S)-4-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol?

The InChIKey is WKDUYYCFQJYOQW-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H28FN9O4/c27-18-12-16(40-22-15-38-14-20(22)37)3-4-19(18)34-8-5-33(6-9-34)7-10-35-24-17(13-29-35)25-30-23(21-2-1-11-39-21)32-36(25)26(28)31-24/h1-4,11-13,20,22,37H,5-10,14-15H2,(H2,28,31)/t20-,22-/m0/s1.

What are the key properties of (3S,4S)-4-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol?

(3S,4S)-4-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol has a molecular weight of 549.57 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol is sourced from PubChem (CID 146468321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).