5-(4,4-difluorocyclohexyl)-2-methyl-3-oxabicyclo[3.1.1]hept-1-ene;4-oxo-1H-1,6-naphthyridine-5-carboxamide

C22H25F2N3O3 — CID 178021068

About 5-(4,4-difluorocyclohexyl)-2-methyl-3-oxabicyclo[3.1.1]hept-1-ene;4-oxo-1H-1,6-naphthyridine-5-carboxamide

5-(4,4-difluorocyclohexyl)-2-methyl-3-oxabicyclo[3.1.1]hept-1-ene;4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 178021068) has the molecular formula C22H25F2N3O3 and a molecular weight of 417.46 g/mol. Its IUPAC name is 5-(4,4-difluorocyclohexyl)-2-methyl-3-oxabicyclo[3.1.1]hept-1-ene;4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

• Compound Name: 5-(4,4-difluorocyclohexyl)-2-methyl-3-oxabicyclo[3.1.1]hept-1-ene;4-oxo-1H-1,6-naphthyridine-5-carboxamide
• PubChem CID: 178021068
• Molecular Formula: C22H25F2N3O3
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.19
• IUPAC Name: 5-(4,4-difluorocyclohexyl)-2-methyl-3-oxabicyclo[3.1.1]hept-1-ene;4-oxo-1H-1,6-naphthyridine-5-carboxamide
• SMILES: CC1=C2CC(C3CCC(F)(F)CC3)(CO1)C2.NC(=O)c1nccc2[nH]ccc(=O)c12
• InChI: InChI=1S/C13H18F2O.C9H7N3O2/c1-9-10-6-12(7-10,8-16-9)11-2-4-13(14,15)5-3-11;10-9(14)8-7-5(1-3-12-8)11-4-2-6(7)13/h11H,2-8H2,1H3;1-4H,(H2,10,14)(H,11,13)
• InChIKey: ACWDFXAQZNKJNY-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 98.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluorocyclohexyl)-2-methyl-3-oxabicyclo[3.1.1]hept-1-ene;4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The IUPAC name of 5-(4,4-difluorocyclohexyl)-2-methyl-3-oxabicyclo[3.1.1]hept-1-ene;4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 178021068) is 5-(4,4-difluorocyclohexyl)-2-methyl-3-oxabicyclo[3.1.1]hept-1-ene;4-oxo-1H-1,6-naphthyridine-5-carboxamide.

What is the SMILES notation for 5-(4,4-difluorocyclohexyl)-2-methyl-3-oxabicyclo[3.1.1]hept-1-ene;4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The canonical SMILES for 5-(4,4-difluorocyclohexyl)-2-methyl-3-oxabicyclo[3.1.1]hept-1-ene;4-oxo-1H-1,6-naphthyridine-5-carboxamide is CC1=C2CC(C3CCC(F)(F)CC3)(CO1)C2.NC(=O)c1nccc2[nH]ccc(=O)c12.

What is the InChIKey of 5-(4,4-difluorocyclohexyl)-2-methyl-3-oxabicyclo[3.1.1]hept-1-ene;4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The InChIKey is ACWDFXAQZNKJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O.C9H7N3O2/c1-9-10-6-12(7-10,8-16-9)11-2-4-13(14,15)5-3-11;10-9(14)8-7-5(1-3-12-8)11-4-2-6(7)13/h11H,2-8H2,1H3;1-4H,(H2,10,14)(H,11,13).

What are the key properties of 5-(4,4-difluorocyclohexyl)-2-methyl-3-oxabicyclo[3.1.1]hept-1-ene;4-oxo-1H-1,6-naphthyridine-5-carboxamide?

5-(4,4-difluorocyclohexyl)-2-methyl-3-oxabicyclo[3.1.1]hept-1-ene;4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 417.46 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,4-difluorocyclohexyl)-2-methyl-3-oxabicyclo[3.1.1]hept-1-ene;4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 178021068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).