6-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

C21H17FN2O — CID 44565383

IUPAC6-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESNc1cc(F)ccc1Nc1ccc2c(c1)CCc1ccccc1C2=O
InChIInChI=1S/C21H17FN2O/c22-15-7-10-20(19(23)12-15)24-16-8-9-18-14(11-16)6-5-13-3-1-2-4-17(13)21(18)25/h1-4,7-12,24H,5-6,23H2
InChIKeyKEABTVVGWBJHDV-UHFFFAOYSA-N
MW332.38 g/mol
LogP4.48
Rot. Bonds2

About 6-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

6-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (PubChem CID 44565383) has the molecular formula C21H17FN2O and a molecular weight of 332.38 g/mol. Its IUPAC name is 6-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one.

Molecular Properties

Compound Name6-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
PubChem CID44565383
Molecular FormulaC21H17FN2O
Molecular Weight332.38 g/mol
Exact Mass332.13
IUPAC Name6-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESNc1cc(F)ccc1Nc1ccc2c(c1)CCc1ccccc1C2=O
InChIInChI=1S/C21H17FN2O/c22-15-7-10-20(19(23)12-15)24-16-8-9-18-14(11-16)6-5-13-3-1-2-4-17(13)21(18)25/h1-4,7-12,24H,5-6,23H2
InChIKeyKEABTVVGWBJHDV-UHFFFAOYSA-N
XLogP4.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The IUPAC name of 6-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (CID 44565383) is 6-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one.
What is the SMILES notation for 6-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The canonical SMILES for 6-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is Nc1cc(F)ccc1Nc1ccc2c(c1)CCc1ccccc1C2=O.
What is the InChIKey of 6-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The InChIKey is KEABTVVGWBJHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O/c22-15-7-10-20(19(23)12-15)24-16-8-9-18-14(11-16)6-5-13-3-1-2-4-17(13)21(18)25/h1-4,7-12,24H,5-6,23H2.
What are the key properties of 6-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
6-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one has a molecular weight of 332.38 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is sourced from PubChem (CID 44565383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).