13-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one

C21H17FN2O — CID 46830309

IUPAC13-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
SMILESNc1cc(F)ccc1Nc1ccc2c(c1)CC(=O)c1ccccc1C2
InChIInChI=1S/C21H17FN2O/c22-16-6-8-20(19(23)12-16)24-17-7-5-13-9-14-3-1-2-4-18(14)21(25)11-15(13)10-17/h1-8,10,12,24H,9,11,23H2
InChIKeyNRFWOIPKSJTLMI-UHFFFAOYSA-N
MW332.38 g/mol
LogP4.48
Rot. Bonds2

About 13-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one

13-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one (PubChem CID 46830309) has the molecular formula C21H17FN2O and a molecular weight of 332.38 g/mol. Its IUPAC name is 13-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one.

Molecular Properties

Compound Name13-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
PubChem CID46830309
Molecular FormulaC21H17FN2O
Molecular Weight332.38 g/mol
Exact Mass332.13
IUPAC Name13-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
SMILESNc1cc(F)ccc1Nc1ccc2c(c1)CC(=O)c1ccccc1C2
InChIInChI=1S/C21H17FN2O/c22-16-6-8-20(19(23)12-16)24-17-7-5-13-9-14-3-1-2-4-18(14)21(25)11-15(13)10-17/h1-8,10,12,24H,9,11,23H2
InChIKeyNRFWOIPKSJTLMI-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 13-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one?
The IUPAC name of 13-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one (CID 46830309) is 13-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one.
What is the SMILES notation for 13-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one?
The canonical SMILES for 13-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one is Nc1cc(F)ccc1Nc1ccc2c(c1)CC(=O)c1ccccc1C2.
What is the InChIKey of 13-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one?
The InChIKey is NRFWOIPKSJTLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O/c22-16-6-8-20(19(23)12-16)24-17-7-5-13-9-14-3-1-2-4-18(14)21(25)11-15(13)10-17/h1-8,10,12,24H,9,11,23H2.
What are the key properties of 13-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one?
13-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-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 13-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one is sourced from PubChem (CID 46830309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).