17-ethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,20,29-heptazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one

C25H28F3N7O3 — CID 51351973

IUPAC17-ethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,20,29-heptazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one
SMILESCCN1CCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCC1
InChIInChI=1S/C25H28F3N7O3/c1-2-35-12-11-29-21(36)18-5-7-19(8-6-18)31-23-32-22(33-24(34-23)38-16-25(26,27)28)30-15-17-3-9-20(10-4-17)37-14-13-35/h3-10H,2,11-16H2,1H3,(H,29,36)(H2,30,31,32,33,34)
InChIKeyIQANUXXHODUGLM-UHFFFAOYSA-N
MW531.54 g/mol
LogP3.61
Rot. Bonds3

About 17-ethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,20,29-heptazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one

17-ethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,20,29-heptazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one (PubChem CID 51351973) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 17-ethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,20,29-heptazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one.

Molecular Properties

Compound Name17-ethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,20,29-heptazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one
PubChem CID51351973
Molecular FormulaC25H28F3N7O3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name17-ethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,20,29-heptazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one
SMILESCCN1CCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCC1
InChIInChI=1S/C25H28F3N7O3/c1-2-35-12-11-29-21(36)18-5-7-19(8-6-18)31-23-32-22(33-24(34-23)38-16-25(26,27)28)30-15-17-3-9-20(10-4-17)37-14-13-35/h3-10H,2,11-16H2,1H3,(H,29,36)(H2,30,31,32,33,34)
InChIKeyIQANUXXHODUGLM-UHFFFAOYSA-N
XLogP3.61
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 17-ethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,20,29-heptazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-ethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,20,29-heptazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one?
The IUPAC name of 17-ethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,20,29-heptazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one (CID 51351973) is 17-ethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,20,29-heptazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one.
What is the SMILES notation for 17-ethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,20,29-heptazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one?
The canonical SMILES for 17-ethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,20,29-heptazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one is CCN1CCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCC1.
What is the InChIKey of 17-ethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,20,29-heptazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one?
The InChIKey is IQANUXXHODUGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c1-2-35-12-11-29-21(36)18-5-7-19(8-6-18)31-23-32-22(33-24(34-23)38-16-25(26,27)28)30-15-17-3-9-20(10-4-17)37-14-13-35/h3-10H,2,11-16H2,1H3,(H,29,36)(H2,30,31,32,33,34).
What are the key properties of 17-ethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,20,29-heptazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one?
17-ethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,20,29-heptazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one has a molecular weight of 531.54 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,20,29-heptazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one is sourced from PubChem (CID 51351973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).