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

C25H16ClF3N4O3 — CID 148630628

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

5-[[6b-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 148630628) has the molecular formula C25H16ClF3N4O3 and a molecular weight of 512.88 g/mol. Its IUPAC name is 5-[[6b-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 5-[[6b-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• PubChem CID: 148630628
• Molecular Formula: C25H16ClF3N4O3
• Molecular Weight: 512.88 g/mol
• Exact Mass: 512.09
• IUPAC Name: 5-[[6b-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• SMILES: O=C1CCc2c(Oc3ccc4c(c3)C3(c5nc6cc(Cl)c(C(F)(F)F)cc6[nH]5)CC3O4)ccnc2N1
• InChI: InChI=1S/C25H16ClF3N4O3/c26-15-9-17-16(8-13(15)25(27,28)29)31-23(32-17)24-10-20(24)36-19-3-1-11(7-14(19)24)35-18-5-6-30-22-12(18)2-4-21(34)33-22/h1,3,5-9,20H,2,4,10H2,(H,31,32)(H,30,33,34)
• InChIKey: NIBNCCFJCBQQAT-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.88
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[[6b-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 148630628) is 5-[[6b-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

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

The canonical SMILES for 5-[[6b-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2c(Oc3ccc4c(c3)C3(c5nc6cc(Cl)c(C(F)(F)F)cc6[nH]5)CC3O4)ccnc2N1.

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

The InChIKey is NIBNCCFJCBQQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4O3/c26-15-9-17-16(8-13(15)25(27,28)29)31-23(32-17)24-10-20(24)36-19-3-1-11(7-14(19)24)35-18-5-6-30-22-12(18)2-4-21(34)33-22/h1,3,5-9,20H,2,4,10H2,(H,31,32)(H,30,33,34).

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

5-[[6b-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 512.88 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6b-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 148630628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).