14-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,26-heptazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3(26),4,6,9(25),10,12(24),19,22-nonaene-13,18-dione

C27H31F3N8O3 — CID 51352488

IUPAC14-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,26-heptazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3(26),4,6,9(25),10,12(24),19,22-nonaene-13,18-dione
SMILESCCN(CC)CCN1CCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C1=O
InChIInChI=1S/C27H31F3N8O3/c1-3-37(4-2)15-16-38-14-13-31-22(39)18-5-9-20(10-6-18)32-24-34-25(36-26(35-24)41-17-27(28,29)30)33-21-11-7-19(8-12-21)23(38)40/h5-12H,3-4,13-17H2,1-2H3,(H,31,39)(H2,32,33,34,35,36)
InChIKeyYBSCTSZKVKRNQP-UHFFFAOYSA-N
MW572.59 g/mol
LogP3.83
Rot. Bonds7

About 14-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,26-heptazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3(26),4,6,9(25),10,12(24),19,22-nonaene-13,18-dione

14-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,26-heptazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3(26),4,6,9(25),10,12(24),19,22-nonaene-13,18-dione (PubChem CID 51352488) has the molecular formula C27H31F3N8O3 and a molecular weight of 572.59 g/mol. Its IUPAC name is 14-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,26-heptazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3(26),4,6,9(25),10,12(24),19,22-nonaene-13,18-dione.

Molecular Properties

Compound Name14-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,26-heptazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3(26),4,6,9(25),10,12(24),19,22-nonaene-13,18-dione
PubChem CID51352488
Molecular FormulaC27H31F3N8O3
Molecular Weight572.59 g/mol
Exact Mass572.25
IUPAC Name14-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,26-heptazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3(26),4,6,9(25),10,12(24),19,22-nonaene-13,18-dione
SMILESCCN(CC)CCN1CCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C1=O
InChIInChI=1S/C27H31F3N8O3/c1-3-37(4-2)15-16-38-14-13-31-22(39)18-5-9-20(10-6-18)32-24-34-25(36-26(35-24)41-17-27(28,29)30)33-21-11-7-19(8-12-21)23(38)40/h5-12H,3-4,13-17H2,1-2H3,(H,31,39)(H2,32,33,34,35,36)
InChIKeyYBSCTSZKVKRNQP-UHFFFAOYSA-N
XLogP3.83
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.59
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 14-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,26-heptazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3(26),4,6,9(25),10,12(24),19,22-nonaene-13,18-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,26-heptazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3(26),4,6,9(25),10,12(24),19,22-nonaene-13,18-dione?
The IUPAC name of 14-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,26-heptazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3(26),4,6,9(25),10,12(24),19,22-nonaene-13,18-dione (CID 51352488) is 14-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,26-heptazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3(26),4,6,9(25),10,12(24),19,22-nonaene-13,18-dione.
What is the SMILES notation for 14-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,26-heptazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3(26),4,6,9(25),10,12(24),19,22-nonaene-13,18-dione?
The canonical SMILES for 14-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,26-heptazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3(26),4,6,9(25),10,12(24),19,22-nonaene-13,18-dione is CCN(CC)CCN1CCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C1=O.
What is the InChIKey of 14-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,26-heptazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3(26),4,6,9(25),10,12(24),19,22-nonaene-13,18-dione?
The InChIKey is YBSCTSZKVKRNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O3/c1-3-37(4-2)15-16-38-14-13-31-22(39)18-5-9-20(10-6-18)32-24-34-25(36-26(35-24)41-17-27(28,29)30)33-21-11-7-19(8-12-21)23(38)40/h5-12H,3-4,13-17H2,1-2H3,(H,31,39)(H2,32,33,34,35,36).
What are the key properties of 14-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,26-heptazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3(26),4,6,9(25),10,12(24),19,22-nonaene-13,18-dione?
14-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,26-heptazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3(26),4,6,9(25),10,12(24),19,22-nonaene-13,18-dione has a molecular weight of 572.59 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,26-heptazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3(26),4,6,9(25),10,12(24),19,22-nonaene-13,18-dione is sourced from PubChem (CID 51352488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).