4-(14-fluoro-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-9-yl)-4-oxobutanoic acid

C16H17FN2O5 — CID 163049763

About 4-(14-fluoro-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-9-yl)-4-oxobutanoic acid

4-(14-fluoro-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-9-yl)-4-oxobutanoic acid (PubChem CID 163049763) has the molecular formula C16H17FN2O5 and a molecular weight of 336.32 g/mol. Its IUPAC name is 4-(14-fluoro-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-9-yl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-(14-fluoro-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-9-yl)-4-oxobutanoic acid
• PubChem CID: 163049763
• Molecular Formula: C16H17FN2O5
• Molecular Weight: 336.32 g/mol
• Exact Mass: 336.11
• IUPAC Name: 4-(14-fluoro-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-9-yl)-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)N1CCC2COC(=O)N2c2cc(F)ccc2C1
• InChI: InChI=1S/C16H17FN2O5/c17-11-2-1-10-8-18(14(20)3-4-15(21)22)6-5-12-9-24-16(23)19(12)13(10)7-11/h1-2,7,12H,3-6,8-9H2,(H,21,22)
• InChIKey: APOBUZDJELZEDE-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.32
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-(14-fluoro-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-9-yl)-4-oxobutanoic acid (CID 163049763) is 4-(14-fluoro-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-9-yl)-4-oxobutanoic acid.

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

The canonical SMILES for 4-(14-fluoro-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-9-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCC2COC(=O)N2c2cc(F)ccc2C1.

What is the InChIKey of 4-(14-fluoro-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-9-yl)-4-oxobutanoic acid?

The InChIKey is APOBUZDJELZEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5/c17-11-2-1-10-8-18(14(20)3-4-15(21)22)6-5-12-9-24-16(23)19(12)13(10)7-11/h1-2,7,12H,3-6,8-9H2,(H,21,22).

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

4-(14-fluoro-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-9-yl)-4-oxobutanoic acid has a molecular weight of 336.32 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(14-fluoro-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-9-yl)-4-oxobutanoic acid is sourced from PubChem (CID 163049763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).