9-(4-fluorophenyl)-2,4,6,12,13-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),13,16-pentaene-5,7-dione

C18H12FN5O2 — CID 137081773

IUPAC9-(4-fluorophenyl)-2,4,6,12,13-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),13,16-pentaene-5,7-dione
SMILESO=c1[nH]c2c(c(=O)[nH]1)C(c1ccc(F)cc1)c1c(ccc3cn[nH]c13)N2
InChIInChI=1S/C18H12FN5O2/c19-10-4-1-8(2-5-10)12-13-11(6-3-9-7-20-24-15(9)13)21-16-14(12)17(25)23-18(26)22-16/h1-7,12H,(H,20,24)(H3,21,22,23,25,26)
InChIKeyRHNQHXREMXFDHT-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.32
Rot. Bonds1

About 9-(4-fluorophenyl)-2,4,6,12,13-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),13,16-pentaene-5,7-dione

9-(4-fluorophenyl)-2,4,6,12,13-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),13,16-pentaene-5,7-dione (PubChem CID 137081773) has the molecular formula C18H12FN5O2 and a molecular weight of 349.33 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-2,4,6,12,13-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),13,16-pentaene-5,7-dione.

Molecular Properties

Compound Name9-(4-fluorophenyl)-2,4,6,12,13-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),13,16-pentaene-5,7-dione
PubChem CID137081773
Molecular FormulaC18H12FN5O2
Molecular Weight349.33 g/mol
Exact Mass349.10
IUPAC Name9-(4-fluorophenyl)-2,4,6,12,13-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),13,16-pentaene-5,7-dione
SMILESO=c1[nH]c2c(c(=O)[nH]1)C(c1ccc(F)cc1)c1c(ccc3cn[nH]c13)N2
InChIInChI=1S/C18H12FN5O2/c19-10-4-1-8(2-5-10)12-13-11(6-3-9-7-20-24-15(9)13)21-16-14(12)17(25)23-18(26)22-16/h1-7,12H,(H,20,24)(H3,21,22,23,25,26)
InChIKeyRHNQHXREMXFDHT-UHFFFAOYSA-N
XLogP2.32
TPSA106.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 9-(4-fluorophenyl)-2,4,6,12,13-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),13,16-pentaene-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-2,4,6,12,13-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),13,16-pentaene-5,7-dione?
The IUPAC name of 9-(4-fluorophenyl)-2,4,6,12,13-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),13,16-pentaene-5,7-dione (CID 137081773) is 9-(4-fluorophenyl)-2,4,6,12,13-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),13,16-pentaene-5,7-dione.
What is the SMILES notation for 9-(4-fluorophenyl)-2,4,6,12,13-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),13,16-pentaene-5,7-dione?
The canonical SMILES for 9-(4-fluorophenyl)-2,4,6,12,13-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),13,16-pentaene-5,7-dione is O=c1[nH]c2c(c(=O)[nH]1)C(c1ccc(F)cc1)c1c(ccc3cn[nH]c13)N2.
What is the InChIKey of 9-(4-fluorophenyl)-2,4,6,12,13-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),13,16-pentaene-5,7-dione?
The InChIKey is RHNQHXREMXFDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O2/c19-10-4-1-8(2-5-10)12-13-11(6-3-9-7-20-24-15(9)13)21-16-14(12)17(25)23-18(26)22-16/h1-7,12H,(H,20,24)(H3,21,22,23,25,26).
What are the key properties of 9-(4-fluorophenyl)-2,4,6,12,13-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),13,16-pentaene-5,7-dione?
9-(4-fluorophenyl)-2,4,6,12,13-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),13,16-pentaene-5,7-dione has a molecular weight of 349.33 g/mol, XLogP of 2.32, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-2,4,6,12,13-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),13,16-pentaene-5,7-dione is sourced from PubChem (CID 137081773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).