5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one

C25H25F3N6O3 — CID 51352012

IUPAC5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one
SMILESO=C1NCCCCOc2ccc(cc2)C2(CC2)Nc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C25H25F3N6O3/c26-25(27,28)15-37-23-32-21-30-18-7-3-16(4-8-18)20(35)29-13-1-2-14-36-19-9-5-17(6-10-19)24(11-12-24)34-22(31-21)33-23/h3-10H,1-2,11-15H2,(H,29,35)(H2,30,31,32,33,34)
InChIKeyAXQWEPJVPRWJGP-UHFFFAOYSA-N
MW514.51 g/mol
LogP4.56
Rot. Bonds2

About 5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one

5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one (PubChem CID 51352012) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one
PubChem CID51352012
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Name5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one
SMILESO=C1NCCCCOc2ccc(cc2)C2(CC2)Nc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C25H25F3N6O3/c26-25(27,28)15-37-23-32-21-30-18-7-3-16(4-8-18)20(35)29-13-1-2-14-36-19-9-5-17(6-10-19)24(11-12-24)34-22(31-21)33-23/h3-10H,1-2,11-15H2,(H,29,35)(H2,30,31,32,33,34)
InChIKeyAXQWEPJVPRWJGP-UHFFFAOYSA-N
XLogP4.56
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one?
The IUPAC name of 5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one (CID 51352012) is 5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one?
The canonical SMILES for 5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one is O=C1NCCCCOc2ccc(cc2)C2(CC2)Nc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2.
What is the InChIKey of 5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one?
The InChIKey is AXQWEPJVPRWJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c26-25(27,28)15-37-23-32-21-30-18-7-3-16(4-8-18)20(35)29-13-1-2-14-36-19-9-5-17(6-10-19)24(11-12-24)34-22(31-21)33-23/h3-10H,1-2,11-15H2,(H,29,35)(H2,30,31,32,33,34).
What are the key properties of 5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one?
5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one has a molecular weight of 514.51 g/mol, XLogP of 4.56, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one is sourced from PubChem (CID 51352012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).