7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione

C18H8FN3O2 — CID 163918818

IUPAC7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione
SMILESO=C1c2cc(F)ccc2-n2c1nc1nc3ccccc3cc1c2=O
InChIInChI=1S/C18H8FN3O2/c19-10-5-6-14-11(8-10)15(23)17-21-16-12(18(24)22(14)17)7-9-3-1-2-4-13(9)20-16/h1-8H
InChIKeyQYQBERRFQBPFSG-UHFFFAOYSA-N
MW317.28 g/mol
LogP2.62
Rot. Bonds

About 7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione

7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione (PubChem CID 163918818) has the molecular formula C18H8FN3O2 and a molecular weight of 317.28 g/mol. Its IUPAC name is 7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione.

Molecular Properties

Compound Name7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione
PubChem CID163918818
Molecular FormulaC18H8FN3O2
Molecular Weight317.28 g/mol
Exact Mass317.06
IUPAC Name7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione
SMILESO=C1c2cc(F)ccc2-n2c1nc1nc3ccccc3cc1c2=O
InChIInChI=1S/C18H8FN3O2/c19-10-5-6-14-11(8-10)15(23)17-21-16-12(18(24)22(14)17)7-9-3-1-2-4-13(9)20-16/h1-8H
InChIKeyQYQBERRFQBPFSG-UHFFFAOYSA-N
XLogP2.62
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione?
The IUPAC name of 7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione (CID 163918818) is 7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione.
What is the SMILES notation for 7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione?
The canonical SMILES for 7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione is O=C1c2cc(F)ccc2-n2c1nc1nc3ccccc3cc1c2=O.
What is the InChIKey of 7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione?
The InChIKey is QYQBERRFQBPFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8FN3O2/c19-10-5-6-14-11(8-10)15(23)17-21-16-12(18(24)22(14)17)7-9-3-1-2-4-13(9)20-16/h1-8H.
What are the key properties of 7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione?
7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione has a molecular weight of 317.28 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione is sourced from PubChem (CID 163918818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).