2-[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]-1-piperazin-1-ylethanone

C28H32FN11O3 — CID 146467384

IUPAC2-[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]-1-piperazin-1-ylethanone
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(OCC(=O)N4CCNCC4)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C28H32FN11O3/c29-21-16-19(43-18-24(41)38-7-5-31-6-8-38)3-4-22(21)37-12-9-36(10-13-37)11-14-39-26-20(17-32-39)27-33-25(23-2-1-15-42-23)35-40(27)28(30)34-26/h1-4,15-17,31H,5-14,18H2,(H2,30,34)
InChIKeyHFGMCIDHTPJMGO-UHFFFAOYSA-N
MW589.64 g/mol
LogP1.09
Rot. Bonds8

About 2-[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]-1-piperazin-1-ylethanone

2-[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]-1-piperazin-1-ylethanone (PubChem CID 146467384) has the molecular formula C28H32FN11O3 and a molecular weight of 589.64 g/mol. Its IUPAC name is 2-[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]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[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]-1-piperazin-1-ylethanone
PubChem CID146467384
Molecular FormulaC28H32FN11O3
Molecular Weight589.64 g/mol
Exact Mass589.27
IUPAC Name2-[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]-1-piperazin-1-ylethanone
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(OCC(=O)N4CCNCC4)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C28H32FN11O3/c29-21-16-19(43-18-24(41)38-7-5-31-6-8-38)3-4-22(21)37-12-9-36(10-13-37)11-14-39-26-20(17-32-39)27-33-25(23-2-1-15-42-23)35-40(27)28(30)34-26/h1-4,15-17,31H,5-14,18H2,(H2,30,34)
InChIKeyHFGMCIDHTPJMGO-UHFFFAOYSA-N
XLogP1.09
TPSA148.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[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]-1-piperazin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[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]-1-piperazin-1-ylethanone (CID 146467384) is 2-[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]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[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]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[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]-1-piperazin-1-ylethanone is Nc1nc2c(cnn2CCN2CCN(c3ccc(OCC(=O)N4CCNCC4)cc3F)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 2-[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]-1-piperazin-1-ylethanone?
The InChIKey is HFGMCIDHTPJMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN11O3/c29-21-16-19(43-18-24(41)38-7-5-31-6-8-38)3-4-22(21)37-12-9-36(10-13-37)11-14-39-26-20(17-32-39)27-33-25(23-2-1-15-42-23)35-40(27)28(30)34-26/h1-4,15-17,31H,5-14,18H2,(H2,30,34).
What are the key properties of 2-[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]-1-piperazin-1-ylethanone?
2-[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]-1-piperazin-1-ylethanone has a molecular weight of 589.64 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-1-piperazin-1-ylethanone is sourced from PubChem (CID 146467384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).