14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid

C17H23F2N3O4 — CID 155343784

About 14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid

14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid (PubChem CID 155343784) has the molecular formula C17H23F2N3O4 and a molecular weight of 371.38 g/mol. Its IUPAC name is 14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid.

Molecular Properties

• Compound Name: 14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid
• PubChem CID: 155343784
• Molecular Formula: C17H23F2N3O4
• Molecular Weight: 371.38 g/mol
• Exact Mass: 371.17
• IUPAC Name: 14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(C(=O)O)C3
• InChI: InChI=1S/C17H23F2N3O4/c1-16(2,3)26-15(25)21-7-5-12-11(9-21)13-17(18,19)6-4-10(14(23)24)8-22(13)20-12/h10H,4-9H2,1-3H3,(H,23,24)
• InChIKey: HNKCALCVHLQHRW-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.38
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid?

The IUPAC name of 14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid (CID 155343784) is 14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid.

What is the SMILES notation for 14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid?

The canonical SMILES for 14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid is CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(C(=O)O)C3.

What is the InChIKey of 14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid?

The InChIKey is HNKCALCVHLQHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O4/c1-16(2,3)26-15(25)21-7-5-12-11(9-21)13-17(18,19)6-4-10(14(23)24)8-22(13)20-12/h10H,4-9H2,1-3H3,(H,23,24).

What are the key properties of 14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid?

14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid has a molecular weight of 371.38 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid is sourced from PubChem (CID 155343784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).