13-(2,4-difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C26H22F2N2O3 — CID 71545857

IUPAC13-(2,4-difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(C(=O)N3CCOCC3)cc21
InChIInChI=1S/C26H22F2N2O3/c27-19-5-8-24(23(28)15-19)29-20-6-7-21-17(13-20)3-1-16-2-4-18(14-22(16)25(21)31)26(32)30-9-11-33-12-10-30/h2,4-8,13-15,29H,1,3,9-12H2
InChIKeyVORQHXSZBLDGHE-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.51
Rot. Bonds3

About 13-(2,4-difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

13-(2,4-difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 71545857) has the molecular formula C26H22F2N2O3 and a molecular weight of 448.47 g/mol. Its IUPAC name is 13-(2,4-difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name13-(2,4-difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID71545857
Molecular FormulaC26H22F2N2O3
Molecular Weight448.47 g/mol
Exact Mass448.16
IUPAC Name13-(2,4-difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(C(=O)N3CCOCC3)cc21
InChIInChI=1S/C26H22F2N2O3/c27-19-5-8-24(23(28)15-19)29-20-6-7-21-17(13-20)3-1-16-2-4-18(14-22(16)25(21)31)26(32)30-9-11-33-12-10-30/h2,4-8,13-15,29H,1,3,9-12H2
InChIKeyVORQHXSZBLDGHE-UHFFFAOYSA-N
XLogP4.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 13-(2,4-difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one 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 13-(2,4-difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 13-(2,4-difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 71545857) is 13-(2,4-difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 13-(2,4-difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 13-(2,4-difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(C(=O)N3CCOCC3)cc21.
What is the InChIKey of 13-(2,4-difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is VORQHXSZBLDGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O3/c27-19-5-8-24(23(28)15-19)29-20-6-7-21-17(13-20)3-1-16-2-4-18(14-22(16)25(21)31)26(32)30-9-11-33-12-10-30/h2,4-8,13-15,29H,1,3,9-12H2.
What are the key properties of 13-(2,4-difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
13-(2,4-difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 448.47 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,4-difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 71545857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).