5-[[(1S,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one

C32H21F3N4O3 — CID 167602939

About 5-[[(1S,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one

5-[[(1S,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one (PubChem CID 167602939) has the molecular formula C32H21F3N4O3 and a molecular weight of 566.54 g/mol. Its IUPAC name is 5-[[(1S,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 5-[[(1S,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one
• PubChem CID: 167602939
• Molecular Formula: C32H21F3N4O3
• Molecular Weight: 566.54 g/mol
• Exact Mass: 566.16
• IUPAC Name: 5-[[(1S,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one
• SMILES: Cc1ccc(-c2cc3c(Oc4ccc5c(c4)[C@H]4C(O5)[C@@H]4c4nc5ccc(C(F)(F)F)cc5[nH]4)ccnc3[nH]c2=O)cc1
• InChI: InChI=1S/C32H21F3N4O3/c1-15-2-4-16(5-3-15)19-14-21-25(10-11-36-29(21)39-31(19)40)41-18-7-9-24-20(13-18)26-27(28(26)42-24)30-37-22-8-6-17(32(33,34)35)12-23(22)38-30/h2-14,26-28H,1H3,(H,37,38)(H,36,39,40)/t26-,27-,28?/m1/s1
• InChIKey: HZAORAYGJFVMNG-GORYFVAVSA-N
• XLogP: 7.23
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.54
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one?

The IUPAC name of 5-[[(1S,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one (CID 167602939) is 5-[[(1S,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one.

What is the SMILES notation for 5-[[(1S,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one?

The canonical SMILES for 5-[[(1S,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one is Cc1ccc(-c2cc3c(Oc4ccc5c(c4)[C@H]4C(O5)[C@@H]4c4nc5ccc(C(F)(F)F)cc5[nH]4)ccnc3[nH]c2=O)cc1.

What is the InChIKey of 5-[[(1S,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one?

The InChIKey is HZAORAYGJFVMNG-GORYFVAVSA-N. The full InChI is InChI=1S/C32H21F3N4O3/c1-15-2-4-16(5-3-15)19-14-21-25(10-11-36-29(21)39-31(19)40)41-18-7-9-24-20(13-18)26-27(28(26)42-24)30-37-22-8-6-17(32(33,34)35)12-23(22)38-30/h2-14,26-28H,1H3,(H,37,38)(H,36,39,40)/t26-,27-,28?/m1/s1.

What are the key properties of 5-[[(1S,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one?

5-[[(1S,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one has a molecular weight of 566.54 g/mol, XLogP of 7.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 167602939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).