7-amino-4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one

C14H9FN6O — CID 42626156

IUPAC7-amino-4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one
SMILESNc1nc2ncccc2n2c(=O)n(-c3ccc(F)cc3)nc12
InChIInChI=1S/C14H9FN6O/c15-8-3-5-9(6-4-8)21-14(22)20-10-2-1-7-17-12(10)18-11(16)13(20)19-21/h1-7H,(H2,16,17,18)
InChIKeyBQGQSBDUMCBKES-UHFFFAOYSA-N
MW296.27 g/mol
LogP1.15
Rot. Bonds1

About 7-amino-4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one

7-amino-4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one (PubChem CID 42626156) has the molecular formula C14H9FN6O and a molecular weight of 296.27 g/mol. Its IUPAC name is 7-amino-4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one.

Molecular Properties

Compound Name7-amino-4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one
PubChem CID42626156
Molecular FormulaC14H9FN6O
Molecular Weight296.27 g/mol
Exact Mass296.08
IUPAC Name7-amino-4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one
SMILESNc1nc2ncccc2n2c(=O)n(-c3ccc(F)cc3)nc12
InChIInChI=1S/C14H9FN6O/c15-8-3-5-9(6-4-8)21-14(22)20-10-2-1-7-17-12(10)18-11(16)13(20)19-21/h1-7H,(H2,16,17,18)
InChIKeyBQGQSBDUMCBKES-UHFFFAOYSA-N
XLogP1.15
TPSA91.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-amino-4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one?
The IUPAC name of 7-amino-4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one (CID 42626156) is 7-amino-4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one.
What is the SMILES notation for 7-amino-4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one?
The canonical SMILES for 7-amino-4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one is Nc1nc2ncccc2n2c(=O)n(-c3ccc(F)cc3)nc12.
What is the InChIKey of 7-amino-4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one?
The InChIKey is BQGQSBDUMCBKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN6O/c15-8-3-5-9(6-4-8)21-14(22)20-10-2-1-7-17-12(10)18-11(16)13(20)19-21/h1-7H,(H2,16,17,18).
What are the key properties of 7-amino-4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one?
7-amino-4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one has a molecular weight of 296.27 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one is sourced from PubChem (CID 42626156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).