10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,25,32-heptazapentacyclo[23.2.2.23,6.215,18.18,12]tetratriaconta-3(34),4,6(33),8,10,12(32),15(31),16,18(30)-nonaen-2-one

C28H32F3N7O3 — CID 51352053

IUPAC10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,25,32-heptazapentacyclo[23.2.2.23,6.215,18.18,12]tetratriaconta-3(34),4,6(33),8,10,12(32),15(31),16,18(30)-nonaen-2-one
SMILESO=C1c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCCCN2CCN1CC2
InChIInChI=1S/C28H32F3N7O3/c29-28(30,31)19-41-27-35-25-32-18-20-4-10-23(11-5-20)40-17-3-1-2-12-37-13-15-38(16-14-37)24(39)21-6-8-22(9-7-21)33-26(34-25)36-27/h4-11H,1-3,12-19H2,(H2,32,33,34,35,36)
InChIKeyCYQPBHLMQKXYFH-UHFFFAOYSA-N
MW571.60 g/mol
LogP4.49
Rot. Bonds2

About 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,25,32-heptazapentacyclo[23.2.2.23,6.215,18.18,12]tetratriaconta-3(34),4,6(33),8,10,12(32),15(31),16,18(30)-nonaen-2-one

10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,25,32-heptazapentacyclo[23.2.2.23,6.215,18.18,12]tetratriaconta-3(34),4,6(33),8,10,12(32),15(31),16,18(30)-nonaen-2-one (PubChem CID 51352053) has the molecular formula C28H32F3N7O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,25,32-heptazapentacyclo[23.2.2.23,6.215,18.18,12]tetratriaconta-3(34),4,6(33),8,10,12(32),15(31),16,18(30)-nonaen-2-one.

Molecular Properties

Compound Name10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,25,32-heptazapentacyclo[23.2.2.23,6.215,18.18,12]tetratriaconta-3(34),4,6(33),8,10,12(32),15(31),16,18(30)-nonaen-2-one
PubChem CID51352053
Molecular FormulaC28H32F3N7O3
Molecular Weight571.60 g/mol
Exact Mass571.25
IUPAC Name10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,25,32-heptazapentacyclo[23.2.2.23,6.215,18.18,12]tetratriaconta-3(34),4,6(33),8,10,12(32),15(31),16,18(30)-nonaen-2-one
SMILESO=C1c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCCCN2CCN1CC2
InChIInChI=1S/C28H32F3N7O3/c29-28(30,31)19-41-27-35-25-32-18-20-4-10-23(11-5-20)40-17-3-1-2-12-37-13-15-38(16-14-37)24(39)21-6-8-22(9-7-21)33-26(34-25)36-27/h4-11H,1-3,12-19H2,(H2,32,33,34,35,36)
InChIKeyCYQPBHLMQKXYFH-UHFFFAOYSA-N
XLogP4.49
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,25,32-heptazapentacyclo[23.2.2.23,6.215,18.18,12]tetratriaconta-3(34),4,6(33),8,10,12(32),15(31),16,18(30)-nonaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,25,32-heptazapentacyclo[23.2.2.23,6.215,18.18,12]tetratriaconta-3(34),4,6(33),8,10,12(32),15(31),16,18(30)-nonaen-2-one?
The IUPAC name of 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,25,32-heptazapentacyclo[23.2.2.23,6.215,18.18,12]tetratriaconta-3(34),4,6(33),8,10,12(32),15(31),16,18(30)-nonaen-2-one (CID 51352053) is 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,25,32-heptazapentacyclo[23.2.2.23,6.215,18.18,12]tetratriaconta-3(34),4,6(33),8,10,12(32),15(31),16,18(30)-nonaen-2-one.
What is the SMILES notation for 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,25,32-heptazapentacyclo[23.2.2.23,6.215,18.18,12]tetratriaconta-3(34),4,6(33),8,10,12(32),15(31),16,18(30)-nonaen-2-one?
The canonical SMILES for 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,25,32-heptazapentacyclo[23.2.2.23,6.215,18.18,12]tetratriaconta-3(34),4,6(33),8,10,12(32),15(31),16,18(30)-nonaen-2-one is O=C1c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCCCN2CCN1CC2.
What is the InChIKey of 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,25,32-heptazapentacyclo[23.2.2.23,6.215,18.18,12]tetratriaconta-3(34),4,6(33),8,10,12(32),15(31),16,18(30)-nonaen-2-one?
The InChIKey is CYQPBHLMQKXYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O3/c29-28(30,31)19-41-27-35-25-32-18-20-4-10-23(11-5-20)40-17-3-1-2-12-37-13-15-38(16-14-37)24(39)21-6-8-22(9-7-21)33-26(34-25)36-27/h4-11H,1-3,12-19H2,(H2,32,33,34,35,36).
What are the key properties of 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,25,32-heptazapentacyclo[23.2.2.23,6.215,18.18,12]tetratriaconta-3(34),4,6(33),8,10,12(32),15(31),16,18(30)-nonaen-2-one?
10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,25,32-heptazapentacyclo[23.2.2.23,6.215,18.18,12]tetratriaconta-3(34),4,6(33),8,10,12(32),15(31),16,18(30)-nonaen-2-one has a molecular weight of 571.60 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,25,32-heptazapentacyclo[23.2.2.23,6.215,18.18,12]tetratriaconta-3(34),4,6(33),8,10,12(32),15(31),16,18(30)-nonaen-2-one is sourced from PubChem (CID 51352053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).