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]-N-(2-morpholin-4-ylethyl)acetamide

C30H36FN11O4 — CID 146467406

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]-N-(2-morpholin-4-ylethyl)acetamide
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(OCC(=O)NCCN4CCOCC4)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C30H36FN11O4/c31-23-18-21(46-20-26(43)33-5-6-38-13-16-44-17-14-38)3-4-24(23)40-10-7-39(8-11-40)9-12-41-28-22(19-34-41)29-35-27(25-2-1-15-45-25)37-42(29)30(32)36-28/h1-4,15,18-19H,5-14,16-17,20H2,(H2,32,36)(H,33,43)
InChIKeyZDXZMWJCOZBXLP-UHFFFAOYSA-N
MW633.69 g/mol
LogP1.10
Rot. Bonds11

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]-N-(2-morpholin-4-ylethyl)acetamide

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]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 146467406) has the molecular formula C30H36FN11O4 and a molecular weight of 633.69 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]-N-(2-morpholin-4-ylethyl)acetamide.

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]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID146467406
Molecular FormulaC30H36FN11O4
Molecular Weight633.69 g/mol
Exact Mass633.29
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]-N-(2-morpholin-4-ylethyl)acetamide
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(OCC(=O)NCCN4CCOCC4)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C30H36FN11O4/c31-23-18-21(46-20-26(43)33-5-6-38-13-16-44-17-14-38)3-4-24(23)40-10-7-39(8-11-40)9-12-41-28-22(19-34-41)29-35-27(25-2-1-15-45-25)37-42(29)30(32)36-28/h1-4,15,18-19H,5-14,16-17,20H2,(H2,32,36)(H,33,43)
InChIKeyZDXZMWJCOZBXLP-UHFFFAOYSA-N
XLogP1.10
TPSA157.34 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.69
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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]-N-(2-morpholin-4-ylethyl)acetamide 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]-N-(2-morpholin-4-ylethyl)acetamide?
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]-N-(2-morpholin-4-ylethyl)acetamide (CID 146467406) 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]-N-(2-morpholin-4-ylethyl)acetamide.
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]-N-(2-morpholin-4-ylethyl)acetamide?
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]-N-(2-morpholin-4-ylethyl)acetamide is Nc1nc2c(cnn2CCN2CCN(c3ccc(OCC(=O)NCCN4CCOCC4)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]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is ZDXZMWJCOZBXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN11O4/c31-23-18-21(46-20-26(43)33-5-6-38-13-16-44-17-14-38)3-4-24(23)40-10-7-39(8-11-40)9-12-41-28-22(19-34-41)29-35-27(25-2-1-15-45-25)37-42(29)30(32)36-28/h1-4,15,18-19H,5-14,16-17,20H2,(H2,32,36)(H,33,43).
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]-N-(2-morpholin-4-ylethyl)acetamide?
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]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 633.69 g/mol, XLogP of 1.10, 11 rotatable bonds, 2 hydrogen bond donors, and 14 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]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 146467406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).