11-(4-fluoroanilino)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C14H9FN6O — CID 17190822

IUPAC11-(4-fluoroanilino)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3ncnn3c2ccn1Nc1ccc(F)cc1
InChIInChI=1S/C14H9FN6O/c15-9-1-3-10(4-2-9)19-20-6-5-12-11(13(20)22)7-16-14-17-8-18-21(12)14/h1-8,19H
InChIKeyCTULGSFGRJMZQV-UHFFFAOYSA-N
MW296.27 g/mol
LogP1.45
Rot. Bonds2

About 11-(4-fluoroanilino)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(4-fluoroanilino)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 17190822) has the molecular formula C14H9FN6O and a molecular weight of 296.27 g/mol. Its IUPAC name is 11-(4-fluoroanilino)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(4-fluoroanilino)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID17190822
Molecular FormulaC14H9FN6O
Molecular Weight296.27 g/mol
Exact Mass296.08
IUPAC Name11-(4-fluoroanilino)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3ncnn3c2ccn1Nc1ccc(F)cc1
InChIInChI=1S/C14H9FN6O/c15-9-1-3-10(4-2-9)19-20-6-5-12-11(13(20)22)7-16-14-17-8-18-21(12)14/h1-8,19H
InChIKeyCTULGSFGRJMZQV-UHFFFAOYSA-N
XLogP1.45
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-(4-fluoroanilino)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(4-fluoroanilino)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 17190822) is 11-(4-fluoroanilino)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(4-fluoroanilino)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(4-fluoroanilino)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2cnc3ncnn3c2ccn1Nc1ccc(F)cc1.
What is the InChIKey of 11-(4-fluoroanilino)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is CTULGSFGRJMZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN6O/c15-9-1-3-10(4-2-9)19-20-6-5-12-11(13(20)22)7-16-14-17-8-18-21(12)14/h1-8,19H.
What are the key properties of 11-(4-fluoroanilino)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(4-fluoroanilino)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 296.27 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluoroanilino)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 17190822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).