6-(2,4-difluoroanilino)-13-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C27H26F2N2O3 — CID 45280638

IUPAC6-(2,4-difluoroanilino)-13-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OCCN3CCOCC3)ccc21
InChIInChI=1S/C27H26F2N2O3/c28-20-3-8-26(25(29)17-20)30-21-4-6-23-18(15-21)1-2-19-16-22(5-7-24(19)27(23)32)34-14-11-31-9-12-33-13-10-31/h3-8,15-17,30H,1-2,9-14H2
InChIKeyYOCYDVFBHDTJQA-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.75
Rot. Bonds6

About 6-(2,4-difluoroanilino)-13-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

6-(2,4-difluoroanilino)-13-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45280638) has the molecular formula C27H26F2N2O3 and a molecular weight of 464.51 g/mol. Its IUPAC name is 6-(2,4-difluoroanilino)-13-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name6-(2,4-difluoroanilino)-13-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45280638
Molecular FormulaC27H26F2N2O3
Molecular Weight464.51 g/mol
Exact Mass464.19
IUPAC Name6-(2,4-difluoroanilino)-13-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OCCN3CCOCC3)ccc21
InChIInChI=1S/C27H26F2N2O3/c28-20-3-8-26(25(29)17-20)30-21-4-6-23-18(15-21)1-2-19-16-22(5-7-24(19)27(23)32)34-14-11-31-9-12-33-13-10-31/h3-8,15-17,30H,1-2,9-14H2
InChIKeyYOCYDVFBHDTJQA-UHFFFAOYSA-N
XLogP4.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(2,4-difluoroanilino)-13-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluoroanilino)-13-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 6-(2,4-difluoroanilino)-13-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45280638) is 6-(2,4-difluoroanilino)-13-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 6-(2,4-difluoroanilino)-13-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 6-(2,4-difluoroanilino)-13-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OCCN3CCOCC3)ccc21.
What is the InChIKey of 6-(2,4-difluoroanilino)-13-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is YOCYDVFBHDTJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O3/c28-20-3-8-26(25(29)17-20)30-21-4-6-23-18(15-21)1-2-19-16-22(5-7-24(19)27(23)32)34-14-11-31-9-12-33-13-10-31/h3-8,15-17,30H,1-2,9-14H2.
What are the key properties of 6-(2,4-difluoroanilino)-13-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
6-(2,4-difluoroanilino)-13-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 464.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluoroanilino)-13-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45280638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).