14-fluoro-9-(pyridine-2-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

C18H16FN3O3 — CID 163083744

About 14-fluoro-9-(pyridine-2-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

14-fluoro-9-(pyridine-2-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 163083744) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is 14-fluoro-9-(pyridine-2-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

• Compound Name: 14-fluoro-9-(pyridine-2-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• PubChem CID: 163083744
• Molecular Formula: C18H16FN3O3
• Molecular Weight: 341.34 g/mol
• Exact Mass: 341.12
• IUPAC Name: 14-fluoro-9-(pyridine-2-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• SMILES: O=C(c1ccccn1)N1CCC2COC(=O)N2c2cc(F)ccc2C1
• InChI: InChI=1S/C18H16FN3O3/c19-13-5-4-12-10-21(17(23)15-3-1-2-7-20-15)8-6-14-11-25-18(24)22(14)16(12)9-13/h1-5,7,9,14H,6,8,10-11H2
• InChIKey: AIONFQHJKVBPTD-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 62.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.34
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-fluoro-9-(pyridine-2-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The IUPAC name of 14-fluoro-9-(pyridine-2-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 163083744) is 14-fluoro-9-(pyridine-2-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

What is the SMILES notation for 14-fluoro-9-(pyridine-2-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The canonical SMILES for 14-fluoro-9-(pyridine-2-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is O=C(c1ccccn1)N1CCC2COC(=O)N2c2cc(F)ccc2C1.

What is the InChIKey of 14-fluoro-9-(pyridine-2-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The InChIKey is AIONFQHJKVBPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c19-13-5-4-12-10-21(17(23)15-3-1-2-7-20-15)8-6-14-11-25-18(24)22(14)16(12)9-13/h1-5,7,9,14H,6,8,10-11H2.

What are the key properties of 14-fluoro-9-(pyridine-2-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

14-fluoro-9-(pyridine-2-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 341.34 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-fluoro-9-(pyridine-2-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 163083744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).